01_ER_alpha_preparation.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Entry name\tLength\tEntry\tGene names\n",
      "ESR1_HUMAN\t595\tP03372\tESR1 ESR NR3A1\n",
      "ANDR_HUMAN\t920\tP10275\tAR DHTR NR3C4\n",
      "EGFR_HUMAN\t1210\tP00533\tEGFR ERBB ERBB1 HER1\n",
      "\n"
     ]
    }
   ],
   "source": [
    "from bioservices import UniProt\n",
    "u = UniProt(verbose=False)\n",
    "data = u.search(\"Estrogen receptor+and+human+and+alpha\", frmt=\"tab\", limit=3,\n",
    "                 columns=\"entry name,length,id, genes\") # zap70 specy in human organism\n",
    "print(data)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "from time import time\n",
    "\n",
    "from sklearn.metrics import f1_score\n",
    "from sklearn.metrics import confusion_matrix\n",
    "import seaborn as sns\n",
    "%matplotlib inline"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "True\n"
     ]
    }
   ],
   "source": [
    "# Target object handler for API access and check connection to the db\n",
    "from chembl_webresource_client import *\n",
    "\n",
    "targets = TargetResource()\n",
    "print targets.status()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "        text-align: right;\n",
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       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>bioactivityCount</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>compoundCount</th>\n",
       "      <th>description</th>\n",
       "      <th>geneNames</th>\n",
       "      <th>organism</th>\n",
       "      <th>preferredName</th>\n",
       "      <th>proteinAccession</th>\n",
       "      <th>synonyms</th>\n",
       "      <th>targetType</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>10936</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>5942</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>P03372</td>\n",
       "      <td>ESR1,Estradiol receptor,ER,ER-alpha,ESR ,Estro...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   bioactivityCount   chemblId  compoundCount              description  \\\n",
       "0             10936  CHEMBL206           5942  Estrogen receptor alpha   \n",
       "\n",
       "     geneNames      organism            preferredName proteinAccession  \\\n",
       "0  Unspecified  Homo sapiens  Estrogen receptor alpha           P03372   \n",
       "\n",
       "                                            synonyms      targetType  \n",
       "0  ESR1,Estradiol receptor,ER,ER-alpha,ESR ,Estro...  SINGLE PROTEIN  "
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Load targets in data frame\n",
    "\n",
    "targetsDF = pd.DataFrame.from_dict(targets.get(uniprot=['P03372'])) #ESR1_HUMAN\n",
    "targetsDF"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "10936"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Download all bioactivities for targets\n",
    "\n",
    "bioactsDF = pd.DataFrame.from_dict(targets.bioactivities('CHEMBL206'))\n",
    "len(bioactsDF)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>ingredient_cmpd_chemblid</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL677870</td>\n",
       "      <td>Binding affinity for estrogen receptor alpha</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL219763</td>\n",
       "      <td>4</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL219763</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2003) 13:22:4089</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>9.57</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  activity_comment assay_chemblid  \\\n",
       "0      Unspecified   CHEMBL677870   \n",
       "\n",
       "                              assay_description assay_type bioactivity_type  \\\n",
       "0  Binding affinity for estrogen receptor alpha          B             IC50   \n",
       "\n",
       "  ingredient_cmpd_chemblid name_in_reference operator      organism  \\\n",
       "0             CHEMBL219763                 4        =  Homo sapiens   \n",
       "\n",
       "  parent_cmpd_chemblid                                    reference  \\\n",
       "0         CHEMBL219763  Bioorg. Med. Chem. Lett., (2003) 13:22:4089   \n",
       "\n",
       "  target_chemblid  target_confidence              target_name units value  \n",
       "0       CHEMBL206                  9  Estrogen receptor alpha    nM  9.57  "
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF.head(1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "3641"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF = bioactsDF[(bioactsDF['bioactivity_type'] == 'IC50')]  # keep ony IC50\n",
    "len(bioactsDF)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(3641,)"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF.units.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "nM             2686\n",
       "Unspecified     955\n",
       "Name: units, dtype: int64"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF['units'].value_counts()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "2686"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF = bioactsDF[(bioactsDF['units'] == 'nM')]\n",
    "len(bioactsDF)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "fix = []\n",
    "\n",
    "for i in bioactsDF.value:\n",
    "    fix.append(float(i))\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "# define active, inactive, intermediate compounds\n",
    "\n",
    "STATUS = []\n",
    "\n",
    "for i in fix:\n",
    "    if i <=1000:\n",
    "        STATUS.append(\"active\") #active\n",
    "        \n",
    "    elif i >=10000:\n",
    "        STATUS.append(\"inactive\") #inactive\n",
    "        \n",
    "    else:\n",
    "        STATUS.append(\"intermediate\") #intermediate"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>ingredient_cmpd_chemblid</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL677870</td>\n",
       "      <td>Binding affinity for estrogen receptor alpha</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL219763</td>\n",
       "      <td>4</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL219763</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2003) 13:22:4089</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>9.57</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL873603</td>\n",
       "      <td>Displacement of [3H]17-beta-estradiol from ful...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL92720</td>\n",
       "      <td>19</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL92720</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2004) 14:11:2741</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>8</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>41.10</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL679886</td>\n",
       "      <td>Potency in cellular transactivation assay util...</td>\n",
       "      <td>F</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL92720</td>\n",
       "      <td>19</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL92720</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2004) 14:11:2741</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>8</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>274.00</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   activity_comment assay_chemblid  \\\n",
       "0       Unspecified   CHEMBL677870   \n",
       "9       Unspecified   CHEMBL873603   \n",
       "10      Unspecified   CHEMBL679886   \n",
       "\n",
       "                                    assay_description assay_type  \\\n",
       "0        Binding affinity for estrogen receptor alpha          B   \n",
       "9   Displacement of [3H]17-beta-estradiol from ful...          B   \n",
       "10  Potency in cellular transactivation assay util...          F   \n",
       "\n",
       "   bioactivity_type ingredient_cmpd_chemblid name_in_reference operator  \\\n",
       "0              IC50             CHEMBL219763                 4        =   \n",
       "9              IC50              CHEMBL92720                19        =   \n",
       "10             IC50              CHEMBL92720                19        =   \n",
       "\n",
       "        organism parent_cmpd_chemblid  \\\n",
       "0   Homo sapiens         CHEMBL219763   \n",
       "9   Homo sapiens          CHEMBL92720   \n",
       "10  Homo sapiens          CHEMBL92720   \n",
       "\n",
       "                                      reference target_chemblid  \\\n",
       "0   Bioorg. Med. Chem. Lett., (2003) 13:22:4089       CHEMBL206   \n",
       "9   Bioorg. Med. Chem. Lett., (2004) 14:11:2741       CHEMBL206   \n",
       "10  Bioorg. Med. Chem. Lett., (2004) 14:11:2741       CHEMBL206   \n",
       "\n",
       "    target_confidence              target_name units   value  STATUS  \n",
       "0                   9  Estrogen receptor alpha    nM    9.57  active  \n",
       "9                   8  Estrogen receptor alpha    nM   41.10  active  \n",
       "10                  8  Estrogen receptor alpha    nM  274.00  active  "
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF = bioactsDF.drop('value', 1)\n",
    "bioactsDF['value'] = fix\n",
    "bioactsDF['STATUS'] = STATUS\n",
    "bioactsDF.head(3)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>ingredient_cmpd_chemblid</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
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       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL677870</td>\n",
       "      <td>Binding affinity for estrogen receptor alpha</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL219763</td>\n",
       "      <td>4</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL219763</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2003) 13:22:4089</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>9.57</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL873603</td>\n",
       "      <td>Displacement of [3H]17-beta-estradiol from ful...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL92720</td>\n",
       "      <td>19</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL92720</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2004) 14:11:2741</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>8</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>41.10</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL679886</td>\n",
       "      <td>Potency in cellular transactivation assay util...</td>\n",
       "      <td>F</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL92720</td>\n",
       "      <td>19</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL92720</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2004) 14:11:2741</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>8</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>274.00</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   activity_comment assay_chemblid  \\\n",
       "0       Unspecified   CHEMBL677870   \n",
       "9       Unspecified   CHEMBL873603   \n",
       "10      Unspecified   CHEMBL679886   \n",
       "\n",
       "                                    assay_description assay_type  \\\n",
       "0        Binding affinity for estrogen receptor alpha          B   \n",
       "9   Displacement of [3H]17-beta-estradiol from ful...          B   \n",
       "10  Potency in cellular transactivation assay util...          F   \n",
       "\n",
       "   bioactivity_type ingredient_cmpd_chemblid name_in_reference operator  \\\n",
       "0              IC50             CHEMBL219763                 4        =   \n",
       "9              IC50              CHEMBL92720                19        =   \n",
       "10             IC50              CHEMBL92720                19        =   \n",
       "\n",
       "        organism parent_cmpd_chemblid  \\\n",
       "0   Homo sapiens         CHEMBL219763   \n",
       "9   Homo sapiens          CHEMBL92720   \n",
       "10  Homo sapiens          CHEMBL92720   \n",
       "\n",
       "                                      reference target_chemblid  \\\n",
       "0   Bioorg. Med. Chem. Lett., (2003) 13:22:4089       CHEMBL206   \n",
       "9   Bioorg. Med. Chem. Lett., (2004) 14:11:2741       CHEMBL206   \n",
       "10  Bioorg. Med. Chem. Lett., (2004) 14:11:2741       CHEMBL206   \n",
       "\n",
       "    target_confidence              target_name units   value  STATUS  \n",
       "0                   9  Estrogen receptor alpha    nM    9.57  active  \n",
       "9                   8  Estrogen receptor alpha    nM   41.10  active  \n",
       "10                  8  Estrogen receptor alpha    nM  274.00  active  "
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF['STATUS'] = STATUS\n",
    "bioactsDF.head(3)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "=              2237\n",
       ">               404\n",
       "<                29\n",
       "Unspecified      16\n",
       "Name: operator, dtype: int64"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF['operator'].value_counts()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               439\n",
       "Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          107\n",
       "Binding affinity to human ERalpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  79\n",
       "Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         70\n",
       "Binding affinity to ERalpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        67\n",
       "Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       60\n",
       "Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       60\n",
       "Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           60\n",
       "Binding affinity for human Estrogen receptor alpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 54\n",
       "BindingDB_Patents: Binding Assay. The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.     54\n",
       "Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         51\n",
       "Binding affinity to human recombinant ERalpha by scintillation proximity assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     51\n",
       "Inhibition of estrogen receptor alpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              43\n",
       "Displacement of [3H]estrone from ER alpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          40\n",
       "Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                37\n",
       "Binding affinity to ERalpha by scintillation proximity assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       37\n",
       "Binding affinity for human estrogen receptor alpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 36\n",
       "Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    36\n",
       "Binding potency for human ER alpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 34\n",
       "Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               33\n",
       "Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           31\n",
       "In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          30\n",
       "Inhibition of bindign to recombinant human estrogen receptor alpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 30\n",
       "Binding affinity against human estrogen receptor alpha in competitive binding assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                27\n",
       "Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               26\n",
       "Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              26\n",
       "Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          26\n",
       "Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              25\n",
       "Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               25\n",
       "Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              24\n",
       "                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 ... \n",
       "Agonist activity at ERalpha (unknown origin) by cell-based assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    1\n",
       "Antagonist activity at ERalpha receptor in human MCF7 cells in presence of 0.25 uM tamoxifen                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        1\n",
       "Binding affinity to human estrogen receptor assessed as decrease in estradiol-dependent beta-galactosidase activity                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 1\n",
       "Displacement of [3H]Estradiol from human recombinant estrogen receptor alpha expressed in Sf9 cells after 2 hrs                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     1\n",
       "Antagonist activity at human ERalpha expressed in human MCF7 cells by luciferase reporter gene assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                1\n",
       "Antagonist activity at ERalpha by TR-FRET assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     1\n",
       "Displacement of fluorescent labeled ES2 from recombinant ERalpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    1\n",
       "Antagonist activity at human ERalpha LBD in human MCF7 cells assessed as inhibition of estradiol-induced cell proliferation after up to 6 days by celltiter-glo assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               1\n",
       "In vitro binding affinity for Estrogen receptor alpha in HEK 293 cells                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              1\n",
       "Antagonist activity at human ER ligand binding domain expressed in african green monkey COS7 cells in presence of 17-beta-estradiol by Gal4 hybrid assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            1\n",
       "Inhibition of ERalpha expressed in human tumor cells                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                1\n",
       "Binding affinity to ERalpha by fluorescence polarization assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      1\n",
       "Binding affinity to human recombinant ERalpha receptor by liquid scintillation counter                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              1\n",
       "Mixed-type inhibition of ER-alpha (unknown origin) expressed in ER-negative human SKBR3 cells coexpressing ERE using estradiol as substrate                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         1\n",
       "Inhibition of estrogen receptor alpha mediated transcriptional activation                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           1\n",
       "Antagonist activity at estrogen receptor ligand binding domain by two hybrid assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  1\n",
       "Binding affinity to estrogen receptor                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               1\n",
       "Antagonist activity at gal-ERalpha expressed in african green monkey CV1 cells co-expressing MH100 by luciferase reporter gene assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                1\n",
       "Displacement of fluorescent estrogen ES2 from human recombinant ERalpha by fluorescence polarization assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          1\n",
       "Inhibition of estrogen receptor alpha in MCF-7-2a cells at 10 uM                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    1\n",
       "Binding affinity to estrogen receptor (unknown origin) incubated for 4 hrs                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          1\n",
       "Inhibition of estradiol-induced estrogen receptor-alpha (unknown origin)-mediated transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           1\n",
       "Antagonist activity at estrogen receptor in human MCF7 cells assessed as inhibition of estradiol-induced cell proliferation after 5 days by WST-8 assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                             1\n",
       "Antagonist activity at estrogen receptor by cellular reporter gene assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            1\n",
       "Antagonist activity at human recombinant ERalpha by FRET assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      1\n",
       "Displacement of [3H]E2 from ERalpha ligand binding domain                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           1\n",
       "Binding affinity at ERalpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         1\n",
       "Binding affinity to ERalpha assessed as inhibition of steroid receptor coactivator interaction in african green monkey COS7 cells by mammalian 2 hybrid assay                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       1\n",
       "Inhibitory activity against Estrogen receptor alpha                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 1\n",
       "Displacement of [3H]-17beta-estradiol from human recombinant ERalpha expressed in rabbit reticulocytes                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              1\n",
       "Name: assay_description, Length: 174, dtype: int64"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF['assay_description'].value_counts()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "bioactsDF = bioactsDF.rename(columns={'ingredient_cmpd_chemblid': 'chemblId'})"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1708 294 19\n"
     ]
    }
   ],
   "source": [
    "# Filter bioactivities\n",
    "bioactsDF_Train = bioactsDF[(bioactsDF['operator'] == '=') & # only exact measurements\n",
    "                            (bioactsDF['assay_type'] == 'B') & # only binding data\n",
    "                            (bioactsDF['target_confidence'] == 9)] # only high target confidence\n",
    "bioactsDF_Test_gra = bioactsDF[(bioactsDF['operator'] == '>') & \n",
    "                            (bioactsDF['assay_type'] == 'B') & # only binding data\n",
    "                            (bioactsDF['target_confidence'] == 9)] # only high target confidence\n",
    "bioactsDF_Test_les = bioactsDF[(bioactsDF['operator'] == '<') & \n",
    "                            (bioactsDF['assay_type'] == 'B') & # only binding data\n",
    "                            (bioactsDF['target_confidence'] == 9)] # only high target confidence\n",
    "\n",
    "print len(bioactsDF_Train), len(bioactsDF_Test_gra), len(bioactsDF_Test_les)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>9601</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL2445311</td>\n",
       "      <td>Inhibition of estrogen receptor alpha-mediated...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL2441817</td>\n",
       "      <td>S58</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL2441817</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>64908.26</td>\n",
       "      <td>inactive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9608</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL2445311</td>\n",
       "      <td>Inhibition of estrogen receptor alpha-mediated...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL2441818</td>\n",
       "      <td>S59</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL2441818</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>64908.26</td>\n",
       "      <td>inactive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9609</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL2445311</td>\n",
       "      <td>Inhibition of estrogen receptor alpha-mediated...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL2441819</td>\n",
       "      <td>S60</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL2441819</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>64908.26</td>\n",
       "      <td>inactive</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "     activity_comment assay_chemblid  \\\n",
       "9601      Unspecified  CHEMBL2445311   \n",
       "9608      Unspecified  CHEMBL2445311   \n",
       "9609      Unspecified  CHEMBL2445311   \n",
       "\n",
       "                                      assay_description assay_type  \\\n",
       "9601  Inhibition of estrogen receptor alpha-mediated...          B   \n",
       "9608  Inhibition of estrogen receptor alpha-mediated...          B   \n",
       "9609  Inhibition of estrogen receptor alpha-mediated...          B   \n",
       "\n",
       "     bioactivity_type       chemblId name_in_reference operator      organism  \\\n",
       "9601             IC50  CHEMBL2441817               S58        =  Homo sapiens   \n",
       "9608             IC50  CHEMBL2441818               S59        =  Homo sapiens   \n",
       "9609             IC50  CHEMBL2441819               S60        =  Homo sapiens   \n",
       "\n",
       "     parent_cmpd_chemblid    reference target_chemblid  target_confidence  \\\n",
       "9601        CHEMBL2441817  Unspecified       CHEMBL206                  9   \n",
       "9608        CHEMBL2441818  Unspecified       CHEMBL206                  9   \n",
       "9609        CHEMBL2441819  Unspecified       CHEMBL206                  9   \n",
       "\n",
       "                  target_name units     value    STATUS  \n",
       "9601  Estrogen receptor alpha    nM  64908.26  inactive  \n",
       "9608  Estrogen receptor alpha    nM  64908.26  inactive  \n",
       "9609  Estrogen receptor alpha    nM  64908.26  inactive  "
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train[(bioactsDF_Train['assay_description'] == 'Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition                                                                                                                                                       16\n",
       "PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]     2\n",
       "Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay                                                                                                                                         1\n",
       "Name: assay_description, dtype: int64"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Test_les['assay_description'].value_counts()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]                                                                        157\n",
       "Binding affinity to human ERalpha                                                                                                                                                                                                                                                                           16\n",
       "Binding affinity to ERalpha                                                                                                                                                                                                                                                                                 11\n",
       "Binding affinity to human recombinant ERalpha by scintillation proximity assay                                                                                                                                                                                                                              11\n",
       "Displacement of [3H]estradiol from human estrogen receptor alpha                                                                                                                                                                                                                                             8\n",
       "Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method                                                                                                                                                        7\n",
       "Binding affinity for human Estrogen receptor alpha                                                                                                                                                                                                                                                           7\n",
       "Binding affinity to human ER alpha                                                                                                                                                                                                                                                                           6\n",
       "Binding affinity for human estrogen receptor alpha                                                                                                                                                                                                                                                           6\n",
       "Inhibition of human LBD of of ERalpha                                                                                                                                                                                                                                                                        5\n",
       "Inhibition of estrogen receptor (unknown origin) by Gal4-based luciferase assay                                                                                                                                                                                                                              5\n",
       "Binding affinity to ERalpha by scintillation proximity assay                                                                                                                                                                                                                                                 5\n",
       "Agonist activity at ER alpha in human MCF7 cells assessed as PR gene expression after 24 hrs by laser scanning imaging cytometer analysis                                                                                                                                                                    5\n",
       "Displacement of fluormone from human estrogen receptor by fluorescence binding assay                                                                                                                                                                                                                         5\n",
       "Binding affinity at human recombinant ERalpha                                                                                                                                                                                                                                                                4\n",
       "Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand                                                                                                                                                                     4\n",
       "Inhibition of human estrogen receptor alpha                                                                                                                                                                                                                                                                  4\n",
       "Binding affinity to ER-alpha (unknown origin)                                                                                                                                                                                                                                                                3\n",
       "Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis                                                                                                                                                                                                                          3\n",
       "Binding affinity to human ER-alpha                                                                                                                                                                                                                                                                           2\n",
       "Inhibition of estrogen receptor (unknown origin)                                                                                                                                                                                                                                                             2\n",
       "Binding affinity for human Estrogen receptor Alpha                                                                                                                                                                                                                                                           2\n",
       "Antagonist activity at estrogen receptor alpha (unknown origin) by NH Pro assay                                                                                                                                                                                                                              2\n",
       "Antiestrogenic activity in human T47D cells expressing estrogen receptor assessed as estrogen-dependent transcription by luciferase reporter gene assay                                                                                                                                                      2\n",
       "Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay                                                                                                                                                        2\n",
       "Binding affinity to estrogen receptor (unknown origin) incubated for 4 hrs                                                                                                                                                                                                                                   1\n",
       "Antagonist activity at human estrogen receptor alpha expressed in CHOK1 cells assessed as inhibition of beta-estradiol-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay                                           1\n",
       "Displacement of fluorescein-labeled estradiol from human recombinant ERalpha by fluorescence polarization assay                                                                                                                                                                                              1\n",
       "Binding affinity to human recombinant ERalpha                                                                                                                                                                                                                                                                1\n",
       "Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli                                                                                                                                                                                                   1\n",
       "Binding affinity for Human Estrogen receptor-alpha                                                                                                                                                                                                                                                           1\n",
       "Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells                                                                                                                                                                                                                  1\n",
       "Displacement of [3H]17-beta-estradiol from human estrogen receptor alpha                                                                                                                                                                                                                                     1\n",
       "PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 713 (Primary dose response assay preceding this ELISA secondary assay.), 629 (Primary screen preceding this dose response confirmation assay.)]      1\n",
       "Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay                                                                                                                                               1\n",
       "Name: assay_description, dtype: int64"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Test_gra['assay_description'].value_counts()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(1708, 1424)"
      ]
     },
     "execution_count": 22,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(bioactsDF_Train), len(bioactsDF_Train['chemblId'].unique())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>10934</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3829134</td>\n",
       "      <td>Displacement of fluorescein-labeled estrogen l...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL3828117</td>\n",
       "      <td>20d</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL3828117</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>38300.0</td>\n",
       "      <td>inactive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10935</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3825990</td>\n",
       "      <td>Inhibition of ER-alpha (unknown origin) by Lan...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL3823192</td>\n",
       "      <td>86</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL3823192</td>\n",
       "      <td>Bioorg. Med. Chem., (2016) 24:18:4075</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>574.0</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "      activity_comment assay_chemblid  \\\n",
       "10934      Unspecified  CHEMBL3829134   \n",
       "10935      Unspecified  CHEMBL3825990   \n",
       "\n",
       "                                       assay_description assay_type  \\\n",
       "10934  Displacement of fluorescein-labeled estrogen l...          B   \n",
       "10935  Inhibition of ER-alpha (unknown origin) by Lan...          B   \n",
       "\n",
       "      bioactivity_type       chemblId name_in_reference operator  \\\n",
       "10934             IC50  CHEMBL3828117               20d        =   \n",
       "10935             IC50  CHEMBL3823192                86        =   \n",
       "\n",
       "           organism parent_cmpd_chemblid  \\\n",
       "10934  Homo sapiens        CHEMBL3828117   \n",
       "10935  Homo sapiens        CHEMBL3823192   \n",
       "\n",
       "                                   reference target_chemblid  \\\n",
       "10934                            Unspecified       CHEMBL206   \n",
       "10935  Bioorg. Med. Chem., (2016) 24:18:4075       CHEMBL206   \n",
       "\n",
       "       target_confidence              target_name units    value    STATUS  \n",
       "10934                  9  Estrogen receptor alpha    nM  38300.0  inactive  \n",
       "10935                  9  Estrogen receptor alpha    nM    574.0    active  "
      ]
     },
     "execution_count": 23,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train.tail(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(294, 290)"
      ]
     },
     "execution_count": 24,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(bioactsDF_Test_gra), len(bioactsDF_Test_gra['chemblId'].unique())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(19, 19)"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(bioactsDF_Test_les), len(bioactsDF_Test_les['chemblId'].unique())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('1259', '449', '1708')\n"
     ]
    }
   ],
   "source": [
    "bioactsDF_Train_dup = pd.concat(g for _, \n",
    "                                g in bioactsDF_Train.groupby(\"chemblId\") \n",
    "                                  if len(g) > 1)\n",
    "bioactsDF_Train_non = bioactsDF_Train.loc[~bioactsDF_Train.index.isin(bioactsDF_Train_dup.index)]\n",
    "\n",
    "print (str(len(bioactsDF_Train_non)), \n",
    "       str(len(bioactsDF_Train_dup)), \n",
    "       str(len(bioactsDF_Train_dup)+len(bioactsDF_Train_non)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(1259, 1259)"
      ]
     },
     "execution_count": 27,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(bioactsDF_Train_non), len(bioactsDF_Train_non['chemblId'].unique())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>6530</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100231</td>\n",
       "      <td>13</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100231</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>5.2000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6531</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100231</td>\n",
       "      <td>13</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100231</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>70.9600</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3114</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3736957</td>\n",
       "      <td>Antagonist activity at ERalpha in human T47D-K...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL10041</td>\n",
       "      <td>4-OHT</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL10041</td>\n",
       "      <td>Bioorg. Med. Chem., (2015) 23:24:7597</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>10.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3115</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3736956</td>\n",
       "      <td>Antagonist activity at luciferase-fused ERalph...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL10041</td>\n",
       "      <td>4-OHT</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL10041</td>\n",
       "      <td>Bioorg. Med. Chem., (2015) 23:24:7597</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>70.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6798</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100595</td>\n",
       "      <td>19</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100595</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>16.1100</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6799</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100595</td>\n",
       "      <td>19</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100595</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>46.0300</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1739</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100617</td>\n",
       "      <td>15</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100617</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.6998</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1740</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100617</td>\n",
       "      <td>15</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100617</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>33.9600</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7559</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100763</td>\n",
       "      <td>10</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100763</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>3.3040</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7560</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100763</td>\n",
       "      <td>10</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100763</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>26.9800</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1282</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101083</td>\n",
       "      <td>9</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101083</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.9010</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1283</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101083</td>\n",
       "      <td>9</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101083</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>38.0200</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>985</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831007</td>\n",
       "      <td>Inhibition of 17-beta-estradiol mediated lucif...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>60</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>J. Med. Chem., (2005) 48:2:364</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>16.5000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>986</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831528</td>\n",
       "      <td>Inhibition of [3H]estradiol binding to human e...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>60</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>J. Med. Chem., (2005) 48:2:364</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>19.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>987</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>2</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>16.4800</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>988</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>2</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>19.0100</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1399</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101807</td>\n",
       "      <td>4</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101807</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>2.6000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1400</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101807</td>\n",
       "      <td>4</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101807</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>28.9700</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2241</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101997</td>\n",
       "      <td>8</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101997</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.6000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2242</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101997</td>\n",
       "      <td>8</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101997</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>30.9700</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7518</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL103294</td>\n",
       "      <td>11</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL103294</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>3.0970</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7519</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL103294</td>\n",
       "      <td>11</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL103294</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>34.9900</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1470</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL103305</td>\n",
       "      <td>18</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL103305</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>4.4980</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1471</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL103305</td>\n",
       "      <td>18</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL103305</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>48.9800</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6569</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3736957</td>\n",
       "      <td>Antagonist activity at ERalpha in human T47D-K...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL1222035</td>\n",
       "      <td>4; ICI-164,384</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL1222035</td>\n",
       "      <td>Bioorg. Med. Chem., (2015) 23:24:7597</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>50.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6570</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3736956</td>\n",
       "      <td>Antagonist activity at luciferase-fused ERalph...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL1222035</td>\n",
       "      <td>4; ICI-164,384</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL1222035</td>\n",
       "      <td>Bioorg. Med. Chem., (2015) 23:24:7597</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>340.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3878</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3825990</td>\n",
       "      <td>Inhibition of ER-alpha (unknown origin) by Lan...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL135</td>\n",
       "      <td>Estradiol</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL135</td>\n",
       "      <td>Bioorg. Med. Chem., (2016) 24:18:4075</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.7000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3885</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3599826</td>\n",
       "      <td>Inhibition of estrogen receptor alpha (unknown...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL135</td>\n",
       "      <td>E2</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL135</td>\n",
       "      <td>Bioorg. Med. Chem., (2015) 23:15:4132</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.9000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3892</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3382763</td>\n",
       "      <td>Displacement of fluorescein-labeled estrogen f...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL135</td>\n",
       "      <td>1</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL135</td>\n",
       "      <td>J. Med. Chem., (2014) 57:22:9370</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>5.7000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3902</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3102026</td>\n",
       "      <td>Agonist activity at ERalpha (unknown origin) b...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL135</td>\n",
       "      <td>E2</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL135</td>\n",
       "      <td>Bioorg. Med. Chem., (2014) 22:1:303</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.3000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3691</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL863236</td>\n",
       "      <td>Inhibition of binding to recombinant human ERa...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>2</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:23:5124</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.8000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3697</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL1909145</td>\n",
       "      <td>DRUGMATRIX: Estrogen ERalpha radioligand bindi...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>RALOXIFENE</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.5530</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3708</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL904964</td>\n",
       "      <td>Displacement of [3H]estradiol from human recom...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>raloxifene</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>J. Med. Chem., (2007) 50:11:2682</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>20.6000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3713</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL867524</td>\n",
       "      <td>Binding affinity to ERalpha</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>raloxifene</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>J. Med. Chem., (2006) 49:11:3056</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.8000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3715</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831072</td>\n",
       "      <td>Binding potency for human ER alpha</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Raloxifene</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2004) 14:15:3865</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.8000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3716</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831071</td>\n",
       "      <td>Binding potency for human ER alpha</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Raloxifene</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2004) 14:15:3861</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.8000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3717</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL829466</td>\n",
       "      <td>Inhibition of [3H]17-beta-estradiol binding to...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Raloxifene</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:11:2891</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.8900</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3718</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL832667</td>\n",
       "      <td>Inhibition of bindign to recombinant human est...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Raloxifene</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:1:107</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.8000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3719</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831007</td>\n",
       "      <td>Inhibition of 17-beta-estradiol mediated lucif...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>7</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>J. Med. Chem., (2005) 48:2:364</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>2.4000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3720</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831528</td>\n",
       "      <td>Inhibition of [3H]estradiol binding to human e...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>7</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>J. Med. Chem., (2005) 48:2:364</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>22.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3721</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL833547</td>\n",
       "      <td>Inhibition of estrogen receptor alpha</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>1</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:5:1505</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.7300</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3727</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL679892</td>\n",
       "      <td>In vitro inhibition of transcriptional activat...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Raloxifene</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>J. Med. Chem., (2002) 45:25:5492</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.7000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3728</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL679888</td>\n",
       "      <td>In vitro binding affinity for estrogen recepto...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>1 (Raloxifene)</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2003) 13:11:1919</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>7.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3734</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL681157</td>\n",
       "      <td>In vitro inhibition of [3H]17-beta-estradiol b...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>2, Raloxifene</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>J. Med. Chem., (2001) 44:11:1654</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>4.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3735</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL677871</td>\n",
       "      <td>Binding affinity for Human Estrogen receptor-a...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>1</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL81</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2003) 13:3:479</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.8000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>279</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3829134</td>\n",
       "      <td>Displacement of fluorescein-labeled estrogen l...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>Tamoxifen</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1000.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>280</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3777355</td>\n",
       "      <td>Displacement of [3H]-E2 from human ER-alpha in...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>TAM</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>8.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>281</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3624759</td>\n",
       "      <td>Antagonist activity at ERalpha receptor in hum...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>1a</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>J. Med. Chem., (2015) 58:20:8128</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>10000.0000</td>\n",
       "      <td>inactive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>282</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3624758</td>\n",
       "      <td>Binding affinity to ERalpha receptor (unknown ...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>1a</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>J. Med. Chem., (2015) 58:20:8128</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>24.5500</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>283</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3382767</td>\n",
       "      <td>Binding affinity to human ERalpha</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>2</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>J. Med. Chem., (2014) 57:22:9370</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>60.9000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>284</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3382763</td>\n",
       "      <td>Displacement of fluorescein-labeled estrogen f...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>2</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>J. Med. Chem., (2014) 57:22:9370</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>61.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>286</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL2406604</td>\n",
       "      <td>Antagonist activity at Gal4 DBD-fused human ER...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>Tamoxifen</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>J. Med. Chem., (2013) 56:14:5782</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>39.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>306</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL1023895</td>\n",
       "      <td>Antiestrogenic activity in human T47D cells ex...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>Tamoxifen</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2009) 19:4:1218</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>100.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>307</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL940315</td>\n",
       "      <td>Displacement of fluorescein labeled estradiol ...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>1a</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>Bioorg. Med. Chem., (2008) 16:21:9554</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>70.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>310</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831007</td>\n",
       "      <td>Inhibition of 17-beta-estradiol mediated lucif...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>6</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>J. Med. Chem., (2005) 48:2:364</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>622.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>313</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL682292</td>\n",
       "      <td>Displacement of [3H]17-beta-estradiol from hum...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>1</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL83</td>\n",
       "      <td>J. Med. Chem., (1999) 42:16:3126</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>42.0000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5548</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL98470</td>\n",
       "      <td>12</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL98470</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>2.6000</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5549</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL98470</td>\n",
       "      <td>12</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL98470</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>43.9500</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7480</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL98558</td>\n",
       "      <td>3</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL98558</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.7990</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7481</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL98558</td>\n",
       "      <td>3</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL98558</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>39.8100</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>449 rows × 17 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     activity_comment assay_chemblid  \\\n",
       "6530      Unspecified   CHEMBL831663   \n",
       "6531      Unspecified   CHEMBL831661   \n",
       "3114      Unspecified  CHEMBL3736957   \n",
       "3115      Unspecified  CHEMBL3736956   \n",
       "6798      Unspecified   CHEMBL831663   \n",
       "6799      Unspecified   CHEMBL831661   \n",
       "1739      Unspecified   CHEMBL831663   \n",
       "1740      Unspecified   CHEMBL831661   \n",
       "7559      Unspecified   CHEMBL831663   \n",
       "7560      Unspecified   CHEMBL831661   \n",
       "1282      Unspecified   CHEMBL831663   \n",
       "1283      Unspecified   CHEMBL831661   \n",
       "985       Unspecified   CHEMBL831007   \n",
       "986       Unspecified   CHEMBL831528   \n",
       "987       Unspecified   CHEMBL831663   \n",
       "988       Unspecified   CHEMBL831661   \n",
       "1399      Unspecified   CHEMBL831663   \n",
       "1400      Unspecified   CHEMBL831661   \n",
       "2241      Unspecified   CHEMBL831663   \n",
       "2242      Unspecified   CHEMBL831661   \n",
       "7518      Unspecified   CHEMBL831663   \n",
       "7519      Unspecified   CHEMBL831661   \n",
       "1470      Unspecified   CHEMBL831663   \n",
       "1471      Unspecified   CHEMBL831661   \n",
       "6569      Unspecified  CHEMBL3736957   \n",
       "6570      Unspecified  CHEMBL3736956   \n",
       "3878      Unspecified  CHEMBL3825990   \n",
       "3885      Unspecified  CHEMBL3599826   \n",
       "3892      Unspecified  CHEMBL3382763   \n",
       "3902      Unspecified  CHEMBL3102026   \n",
       "...               ...            ...   \n",
       "3691      Unspecified   CHEMBL863236   \n",
       "3697      Unspecified  CHEMBL1909145   \n",
       "3708      Unspecified   CHEMBL904964   \n",
       "3713      Unspecified   CHEMBL867524   \n",
       "3715      Unspecified   CHEMBL831072   \n",
       "3716      Unspecified   CHEMBL831071   \n",
       "3717      Unspecified   CHEMBL829466   \n",
       "3718      Unspecified   CHEMBL832667   \n",
       "3719      Unspecified   CHEMBL831007   \n",
       "3720      Unspecified   CHEMBL831528   \n",
       "3721      Unspecified   CHEMBL833547   \n",
       "3727      Unspecified   CHEMBL679892   \n",
       "3728      Unspecified   CHEMBL679888   \n",
       "3734      Unspecified   CHEMBL681157   \n",
       "3735      Unspecified   CHEMBL677871   \n",
       "279       Unspecified  CHEMBL3829134   \n",
       "280       Unspecified  CHEMBL3777355   \n",
       "281       Unspecified  CHEMBL3624759   \n",
       "282       Unspecified  CHEMBL3624758   \n",
       "283       Unspecified  CHEMBL3382767   \n",
       "284       Unspecified  CHEMBL3382763   \n",
       "286       Unspecified  CHEMBL2406604   \n",
       "306       Unspecified  CHEMBL1023895   \n",
       "307       Unspecified   CHEMBL940315   \n",
       "310       Unspecified   CHEMBL831007   \n",
       "313       Unspecified   CHEMBL682292   \n",
       "5548      Unspecified   CHEMBL831663   \n",
       "5549      Unspecified   CHEMBL831661   \n",
       "7480      Unspecified   CHEMBL831663   \n",
       "7481      Unspecified   CHEMBL831661   \n",
       "\n",
       "                                      assay_description assay_type  \\\n",
       "6530  Inhibition of transcriptional activation by hu...          B   \n",
       "6531  Inhibition of binding to human estrogen recept...          B   \n",
       "3114  Antagonist activity at ERalpha in human T47D-K...          B   \n",
       "3115  Antagonist activity at luciferase-fused ERalph...          B   \n",
       "6798  Inhibition of transcriptional activation by hu...          B   \n",
       "6799  Inhibition of binding to human estrogen recept...          B   \n",
       "1739  Inhibition of transcriptional activation by hu...          B   \n",
       "1740  Inhibition of binding to human estrogen recept...          B   \n",
       "7559  Inhibition of transcriptional activation by hu...          B   \n",
       "7560  Inhibition of binding to human estrogen recept...          B   \n",
       "1282  Inhibition of transcriptional activation by hu...          B   \n",
       "1283  Inhibition of binding to human estrogen recept...          B   \n",
       "985   Inhibition of 17-beta-estradiol mediated lucif...          B   \n",
       "986   Inhibition of [3H]estradiol binding to human e...          B   \n",
       "987   Inhibition of transcriptional activation by hu...          B   \n",
       "988   Inhibition of binding to human estrogen recept...          B   \n",
       "1399  Inhibition of transcriptional activation by hu...          B   \n",
       "1400  Inhibition of binding to human estrogen recept...          B   \n",
       "2241  Inhibition of transcriptional activation by hu...          B   \n",
       "2242  Inhibition of binding to human estrogen recept...          B   \n",
       "7518  Inhibition of transcriptional activation by hu...          B   \n",
       "7519  Inhibition of binding to human estrogen recept...          B   \n",
       "1470  Inhibition of transcriptional activation by hu...          B   \n",
       "1471  Inhibition of binding to human estrogen recept...          B   \n",
       "6569  Antagonist activity at ERalpha in human T47D-K...          B   \n",
       "6570  Antagonist activity at luciferase-fused ERalph...          B   \n",
       "3878  Inhibition of ER-alpha (unknown origin) by Lan...          B   \n",
       "3885  Inhibition of estrogen receptor alpha (unknown...          B   \n",
       "3892  Displacement of fluorescein-labeled estrogen f...          B   \n",
       "3902  Agonist activity at ERalpha (unknown origin) b...          B   \n",
       "...                                                 ...        ...   \n",
       "3691  Inhibition of binding to recombinant human ERa...          B   \n",
       "3697  DRUGMATRIX: Estrogen ERalpha radioligand bindi...          B   \n",
       "3708  Displacement of [3H]estradiol from human recom...          B   \n",
       "3713                        Binding affinity to ERalpha          B   \n",
       "3715                 Binding potency for human ER alpha          B   \n",
       "3716                 Binding potency for human ER alpha          B   \n",
       "3717  Inhibition of [3H]17-beta-estradiol binding to...          B   \n",
       "3718  Inhibition of bindign to recombinant human est...          B   \n",
       "3719  Inhibition of 17-beta-estradiol mediated lucif...          B   \n",
       "3720  Inhibition of [3H]estradiol binding to human e...          B   \n",
       "3721              Inhibition of estrogen receptor alpha          B   \n",
       "3727  In vitro inhibition of transcriptional activat...          B   \n",
       "3728  In vitro binding affinity for estrogen recepto...          B   \n",
       "3734  In vitro inhibition of [3H]17-beta-estradiol b...          B   \n",
       "3735  Binding affinity for Human Estrogen receptor-a...          B   \n",
       "279   Displacement of fluorescein-labeled estrogen l...          B   \n",
       "280   Displacement of [3H]-E2 from human ER-alpha in...          B   \n",
       "281   Antagonist activity at ERalpha receptor in hum...          B   \n",
       "282   Binding affinity to ERalpha receptor (unknown ...          B   \n",
       "283                   Binding affinity to human ERalpha          B   \n",
       "284   Displacement of fluorescein-labeled estrogen f...          B   \n",
       "286   Antagonist activity at Gal4 DBD-fused human ER...          B   \n",
       "306   Antiestrogenic activity in human T47D cells ex...          B   \n",
       "307   Displacement of fluorescein labeled estradiol ...          B   \n",
       "310   Inhibition of 17-beta-estradiol mediated lucif...          B   \n",
       "313   Displacement of [3H]17-beta-estradiol from hum...          B   \n",
       "5548  Inhibition of transcriptional activation by hu...          B   \n",
       "5549  Inhibition of binding to human estrogen recept...          B   \n",
       "7480  Inhibition of transcriptional activation by hu...          B   \n",
       "7481  Inhibition of binding to human estrogen recept...          B   \n",
       "\n",
       "     bioactivity_type       chemblId name_in_reference operator      organism  \\\n",
       "6530             IC50   CHEMBL100231                13        =  Homo sapiens   \n",
       "6531             IC50   CHEMBL100231                13        =  Homo sapiens   \n",
       "3114             IC50    CHEMBL10041             4-OHT        =  Homo sapiens   \n",
       "3115             IC50    CHEMBL10041             4-OHT        =  Homo sapiens   \n",
       "6798             IC50   CHEMBL100595                19        =  Homo sapiens   \n",
       "6799             IC50   CHEMBL100595                19        =  Homo sapiens   \n",
       "1739             IC50   CHEMBL100617                15        =  Homo sapiens   \n",
       "1740             IC50   CHEMBL100617                15        =  Homo sapiens   \n",
       "7559             IC50   CHEMBL100763                10        =  Homo sapiens   \n",
       "7560             IC50   CHEMBL100763                10        =  Homo sapiens   \n",
       "1282             IC50   CHEMBL101083                 9        =  Homo sapiens   \n",
       "1283             IC50   CHEMBL101083                 9        =  Homo sapiens   \n",
       "985              IC50   CHEMBL101382                60        =  Homo sapiens   \n",
       "986              IC50   CHEMBL101382                60        =  Homo sapiens   \n",
       "987              IC50   CHEMBL101382                 2        =  Homo sapiens   \n",
       "988              IC50   CHEMBL101382                 2        =  Homo sapiens   \n",
       "1399             IC50   CHEMBL101807                 4        =  Homo sapiens   \n",
       "1400             IC50   CHEMBL101807                 4        =  Homo sapiens   \n",
       "2241             IC50   CHEMBL101997                 8        =  Homo sapiens   \n",
       "2242             IC50   CHEMBL101997                 8        =  Homo sapiens   \n",
       "7518             IC50   CHEMBL103294                11        =  Homo sapiens   \n",
       "7519             IC50   CHEMBL103294                11        =  Homo sapiens   \n",
       "1470             IC50   CHEMBL103305                18        =  Homo sapiens   \n",
       "1471             IC50   CHEMBL103305                18        =  Homo sapiens   \n",
       "6569             IC50  CHEMBL1222035    4; ICI-164,384        =  Homo sapiens   \n",
       "6570             IC50  CHEMBL1222035    4; ICI-164,384        =  Homo sapiens   \n",
       "3878             IC50      CHEMBL135         Estradiol        =  Homo sapiens   \n",
       "3885             IC50      CHEMBL135                E2        =  Homo sapiens   \n",
       "3892             IC50      CHEMBL135                 1        =  Homo sapiens   \n",
       "3902             IC50      CHEMBL135                E2        =  Homo sapiens   \n",
       "...               ...            ...               ...      ...           ...   \n",
       "3691             IC50       CHEMBL81                 2        =  Homo sapiens   \n",
       "3697             IC50       CHEMBL81        RALOXIFENE        =  Homo sapiens   \n",
       "3708             IC50       CHEMBL81        raloxifene        =  Homo sapiens   \n",
       "3713             IC50       CHEMBL81        raloxifene        =  Homo sapiens   \n",
       "3715             IC50       CHEMBL81        Raloxifene        =  Homo sapiens   \n",
       "3716             IC50       CHEMBL81        Raloxifene        =  Homo sapiens   \n",
       "3717             IC50       CHEMBL81        Raloxifene        =  Homo sapiens   \n",
       "3718             IC50       CHEMBL81        Raloxifene        =  Homo sapiens   \n",
       "3719             IC50       CHEMBL81                 7        =  Homo sapiens   \n",
       "3720             IC50       CHEMBL81                 7        =  Homo sapiens   \n",
       "3721             IC50       CHEMBL81                 1        =  Homo sapiens   \n",
       "3727             IC50       CHEMBL81        Raloxifene        =  Homo sapiens   \n",
       "3728             IC50       CHEMBL81    1 (Raloxifene)        =  Homo sapiens   \n",
       "3734             IC50       CHEMBL81     2, Raloxifene        =  Homo sapiens   \n",
       "3735             IC50       CHEMBL81                 1        =  Homo sapiens   \n",
       "279              IC50       CHEMBL83         Tamoxifen        =  Homo sapiens   \n",
       "280              IC50       CHEMBL83               TAM        =  Homo sapiens   \n",
       "281              IC50       CHEMBL83                1a        =  Homo sapiens   \n",
       "282              IC50       CHEMBL83                1a        =  Homo sapiens   \n",
       "283              IC50       CHEMBL83                 2        =  Homo sapiens   \n",
       "284              IC50       CHEMBL83                 2        =  Homo sapiens   \n",
       "286              IC50       CHEMBL83         Tamoxifen        =  Homo sapiens   \n",
       "306              IC50       CHEMBL83         Tamoxifen        =  Homo sapiens   \n",
       "307              IC50       CHEMBL83                1a        =  Homo sapiens   \n",
       "310              IC50       CHEMBL83                 6        =  Homo sapiens   \n",
       "313              IC50       CHEMBL83                 1        =  Homo sapiens   \n",
       "5548             IC50    CHEMBL98470                12        =  Homo sapiens   \n",
       "5549             IC50    CHEMBL98470                12        =  Homo sapiens   \n",
       "7480             IC50    CHEMBL98558                 3        =  Homo sapiens   \n",
       "7481             IC50    CHEMBL98558                 3        =  Homo sapiens   \n",
       "\n",
       "     parent_cmpd_chemblid                                    reference  \\\n",
       "6530         CHEMBL100231    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "6531         CHEMBL100231    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "3114          CHEMBL10041        Bioorg. Med. Chem., (2015) 23:24:7597   \n",
       "3115          CHEMBL10041        Bioorg. Med. Chem., (2015) 23:24:7597   \n",
       "6798         CHEMBL100595    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "6799         CHEMBL100595    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "1739         CHEMBL100617    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "1740         CHEMBL100617    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "7559         CHEMBL100763    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "7560         CHEMBL100763    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "1282         CHEMBL101083    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "1283         CHEMBL101083    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "985          CHEMBL101382               J. Med. Chem., (2005) 48:2:364   \n",
       "986          CHEMBL101382               J. Med. Chem., (2005) 48:2:364   \n",
       "987          CHEMBL101382    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "988          CHEMBL101382    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "1399         CHEMBL101807    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "1400         CHEMBL101807    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "2241         CHEMBL101997    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "2242         CHEMBL101997    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "7518         CHEMBL103294    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "7519         CHEMBL103294    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "1470         CHEMBL103305    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "1471         CHEMBL103305    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "6569        CHEMBL1222035        Bioorg. Med. Chem., (2015) 23:24:7597   \n",
       "6570        CHEMBL1222035        Bioorg. Med. Chem., (2015) 23:24:7597   \n",
       "3878            CHEMBL135        Bioorg. Med. Chem., (2016) 24:18:4075   \n",
       "3885            CHEMBL135        Bioorg. Med. Chem., (2015) 23:15:4132   \n",
       "3892            CHEMBL135             J. Med. Chem., (2014) 57:22:9370   \n",
       "3902            CHEMBL135          Bioorg. Med. Chem., (2014) 22:1:303   \n",
       "...                   ...                                          ...   \n",
       "3691             CHEMBL81  Bioorg. Med. Chem. Lett., (2005) 15:23:5124   \n",
       "3697             CHEMBL81                                  Unspecified   \n",
       "3708             CHEMBL81             J. Med. Chem., (2007) 50:11:2682   \n",
       "3713             CHEMBL81             J. Med. Chem., (2006) 49:11:3056   \n",
       "3715             CHEMBL81  Bioorg. Med. Chem. Lett., (2004) 14:15:3865   \n",
       "3716             CHEMBL81  Bioorg. Med. Chem. Lett., (2004) 14:15:3861   \n",
       "3717             CHEMBL81  Bioorg. Med. Chem. Lett., (2005) 15:11:2891   \n",
       "3718             CHEMBL81    Bioorg. Med. Chem. Lett., (2005) 15:1:107   \n",
       "3719             CHEMBL81               J. Med. Chem., (2005) 48:2:364   \n",
       "3720             CHEMBL81               J. Med. Chem., (2005) 48:2:364   \n",
       "3721             CHEMBL81   Bioorg. Med. Chem. Lett., (2005) 15:5:1505   \n",
       "3727             CHEMBL81             J. Med. Chem., (2002) 45:25:5492   \n",
       "3728             CHEMBL81  Bioorg. Med. Chem. Lett., (2003) 13:11:1919   \n",
       "3734             CHEMBL81             J. Med. Chem., (2001) 44:11:1654   \n",
       "3735             CHEMBL81    Bioorg. Med. Chem. Lett., (2003) 13:3:479   \n",
       "279              CHEMBL83                                  Unspecified   \n",
       "280              CHEMBL83                                  Unspecified   \n",
       "281              CHEMBL83             J. Med. Chem., (2015) 58:20:8128   \n",
       "282              CHEMBL83             J. Med. Chem., (2015) 58:20:8128   \n",
       "283              CHEMBL83             J. Med. Chem., (2014) 57:22:9370   \n",
       "284              CHEMBL83             J. Med. Chem., (2014) 57:22:9370   \n",
       "286              CHEMBL83             J. Med. Chem., (2013) 56:14:5782   \n",
       "306              CHEMBL83   Bioorg. Med. Chem. Lett., (2009) 19:4:1218   \n",
       "307              CHEMBL83        Bioorg. Med. Chem., (2008) 16:21:9554   \n",
       "310              CHEMBL83               J. Med. Chem., (2005) 48:2:364   \n",
       "313              CHEMBL83             J. Med. Chem., (1999) 42:16:3126   \n",
       "5548          CHEMBL98470    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "5549          CHEMBL98470    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "7480          CHEMBL98558    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "7481          CHEMBL98558    Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "\n",
       "     target_chemblid  target_confidence              target_name units  \\\n",
       "6530       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "6531       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3114       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3115       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "6798       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "6799       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "1739       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "1740       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "7559       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "7560       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "1282       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "1283       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "985        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "986        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "987        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "988        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "1399       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "1400       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "2241       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "2242       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "7518       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "7519       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "1470       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "1471       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "6569       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "6570       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3878       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3885       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3892       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3902       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "...              ...                ...                      ...   ...   \n",
       "3691       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3697       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3708       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3713       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3715       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3716       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3717       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3718       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3719       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3720       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3721       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3727       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3728       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3734       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "3735       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "279        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "280        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "281        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "282        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "283        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "284        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "286        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "306        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "307        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "310        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "313        CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "5548       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "5549       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "7480       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "7481       CHEMBL206                  9  Estrogen receptor alpha    nM   \n",
       "\n",
       "           value    STATUS  \n",
       "6530      5.2000    active  \n",
       "6531     70.9600    active  \n",
       "3114     10.0000    active  \n",
       "3115     70.0000    active  \n",
       "6798     16.1100    active  \n",
       "6799     46.0300    active  \n",
       "1739      0.6998    active  \n",
       "1740     33.9600    active  \n",
       "7559      3.3040    active  \n",
       "7560     26.9800    active  \n",
       "1282      1.9010    active  \n",
       "1283     38.0200    active  \n",
       "985      16.5000    active  \n",
       "986      19.0000    active  \n",
       "987      16.4800    active  \n",
       "988      19.0100    active  \n",
       "1399      2.6000    active  \n",
       "1400     28.9700    active  \n",
       "2241      1.6000    active  \n",
       "2242     30.9700    active  \n",
       "7518      3.0970    active  \n",
       "7519     34.9900    active  \n",
       "1470      4.4980    active  \n",
       "1471     48.9800    active  \n",
       "6569     50.0000    active  \n",
       "6570    340.0000    active  \n",
       "3878      1.7000    active  \n",
       "3885      0.9000    active  \n",
       "3892      5.7000    active  \n",
       "3902      1.3000    active  \n",
       "...          ...       ...  \n",
       "3691      1.8000    active  \n",
       "3697      0.5530    active  \n",
       "3708     20.6000    active  \n",
       "3713      1.8000    active  \n",
       "3715      1.8000    active  \n",
       "3716      1.8000    active  \n",
       "3717      0.8900    active  \n",
       "3718      1.8000    active  \n",
       "3719      2.4000    active  \n",
       "3720     22.0000    active  \n",
       "3721      0.7300    active  \n",
       "3727      0.7000    active  \n",
       "3728      7.0000    active  \n",
       "3734      4.0000    active  \n",
       "3735      1.8000    active  \n",
       "279    1000.0000    active  \n",
       "280       8.0000    active  \n",
       "281   10000.0000  inactive  \n",
       "282      24.5500    active  \n",
       "283      60.9000    active  \n",
       "284      61.0000    active  \n",
       "286      39.0000    active  \n",
       "306     100.0000    active  \n",
       "307      70.0000    active  \n",
       "310     622.0000    active  \n",
       "313      42.0000    active  \n",
       "5548      2.6000    active  \n",
       "5549     43.9500    active  \n",
       "7480      1.7990    active  \n",
       "7481     39.8100    active  \n",
       "\n",
       "[449 rows x 17 columns]"
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train_dup"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
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       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr>\n",
       "      <th></th>\n",
       "      <th>chemblId</th>\n",
       "      <th colspan=\"2\" halign=\"left\">value</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th>mean</th>\n",
       "      <th>std</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL100231</td>\n",
       "      <td>38.08</td>\n",
       "      <td>46.499342</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL10041</td>\n",
       "      <td>40.00</td>\n",
       "      <td>42.426407</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "       chemblId  value           \n",
       "                  mean        std\n",
       "0  CHEMBL100231  38.08  46.499342\n",
       "1   CHEMBL10041  40.00  42.426407"
      ]
     },
     "execution_count": 29,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# mean and std of all duplicae\n",
    "\n",
    "mean_std = bioactsDF_Train_dup.groupby(['chemblId'], as_index=False).agg(\n",
    "                      {'value':['mean','std']})\n",
    "mean_std.head(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "165"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(mean_std)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/Users/zeromtmu/anaconda2/envs/ER_alpha/lib/python2.7/site-packages/pandas/core/reshape/merge.py:551: UserWarning: merging between different levels can give an unintended result (1 levels on the left, 2 on the right)\n",
      "  warnings.warn(msg, UserWarning)\n",
      "/Users/zeromtmu/anaconda2/envs/ER_alpha/lib/python2.7/site-packages/pandas/core/reshape/merge.py:862: PerformanceWarning: dropping on a non-lexsorted multi-index without a level parameter may impact performance.\n",
      "  self.right = self.right.drop(right_drop, axis=1)\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "449"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train_dup = bioactsDF_Train_dup.merge(mean_std, on='chemblId', how='inner')\n",
    "len(bioactsDF_Train_dup)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
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       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "      <th>(value, mean)</th>\n",
       "      <th>(value, std)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100231</td>\n",
       "      <td>13</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100231</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>5.20</td>\n",
       "      <td>active</td>\n",
       "      <td>38.08</td>\n",
       "      <td>46.499342</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL100231</td>\n",
       "      <td>13</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL100231</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>70.96</td>\n",
       "      <td>active</td>\n",
       "      <td>38.08</td>\n",
       "      <td>46.499342</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3736957</td>\n",
       "      <td>Antagonist activity at ERalpha in human T47D-K...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL10041</td>\n",
       "      <td>4-OHT</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL10041</td>\n",
       "      <td>Bioorg. Med. Chem., (2015) 23:24:7597</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>10.00</td>\n",
       "      <td>active</td>\n",
       "      <td>40.00</td>\n",
       "      <td>42.426407</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  activity_comment assay_chemblid  \\\n",
       "0      Unspecified   CHEMBL831663   \n",
       "1      Unspecified   CHEMBL831661   \n",
       "2      Unspecified  CHEMBL3736957   \n",
       "\n",
       "                                   assay_description assay_type  \\\n",
       "0  Inhibition of transcriptional activation by hu...          B   \n",
       "1  Inhibition of binding to human estrogen recept...          B   \n",
       "2  Antagonist activity at ERalpha in human T47D-K...          B   \n",
       "\n",
       "  bioactivity_type      chemblId name_in_reference operator      organism  \\\n",
       "0             IC50  CHEMBL100231                13        =  Homo sapiens   \n",
       "1             IC50  CHEMBL100231                13        =  Homo sapiens   \n",
       "2             IC50   CHEMBL10041             4-OHT        =  Homo sapiens   \n",
       "\n",
       "  parent_cmpd_chemblid                                  reference  \\\n",
       "0         CHEMBL100231  Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "1         CHEMBL100231  Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "2          CHEMBL10041      Bioorg. Med. Chem., (2015) 23:24:7597   \n",
       "\n",
       "  target_chemblid  target_confidence              target_name units  value  \\\n",
       "0       CHEMBL206                  9  Estrogen receptor alpha    nM   5.20   \n",
       "1       CHEMBL206                  9  Estrogen receptor alpha    nM  70.96   \n",
       "2       CHEMBL206                  9  Estrogen receptor alpha    nM  10.00   \n",
       "\n",
       "   STATUS  (value, mean)  (value, std)  \n",
       "0  active          38.08     46.499342  \n",
       "1  active          38.08     46.499342  \n",
       "2  active          40.00     42.426407  "
      ]
     },
     "execution_count": 32,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train_dup.head(3)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(80, 31)"
      ]
     },
     "execution_count": 34,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#keep only SD less thab 2SD\n",
    "\n",
    "bioactsDF_Train_dup = bioactsDF_Train_dup[(bioactsDF_Train_dup[('value', 'std')] < 2)]\n",
    "len(bioactsDF_Train_dup), len(bioactsDF_Train_dup['chemblId'].unique())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
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       "\n",
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       "\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "      <th>(value, mean)</th>\n",
       "      <th>(value, std)</th>\n",
       "      <th>select</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831007</td>\n",
       "      <td>Inhibition of 17-beta-estradiol mediated lucif...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>60</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>J. Med. Chem., (2005) 48:2:364</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>16.50</td>\n",
       "      <td>active</td>\n",
       "      <td>17.7475</td>\n",
       "      <td>1.452065</td>\n",
       "      <td>1.2475</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831528</td>\n",
       "      <td>Inhibition of [3H]estradiol binding to human e...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>60</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>J. Med. Chem., (2005) 48:2:364</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>19.00</td>\n",
       "      <td>active</td>\n",
       "      <td>17.7475</td>\n",
       "      <td>1.452065</td>\n",
       "      <td>1.2525</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831661</td>\n",
       "      <td>Inhibition of binding to human estrogen recept...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>2</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>19.01</td>\n",
       "      <td>active</td>\n",
       "      <td>17.7475</td>\n",
       "      <td>1.452065</td>\n",
       "      <td>1.2625</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831663</td>\n",
       "      <td>Inhibition of transcriptional activation by hu...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>2</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:4:957</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>16.48</td>\n",
       "      <td>active</td>\n",
       "      <td>17.7475</td>\n",
       "      <td>1.452065</td>\n",
       "      <td>1.2675</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL832667</td>\n",
       "      <td>Inhibition of bindign to recombinant human est...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL180792</td>\n",
       "      <td>19</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL180792</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:1:107</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.70</td>\n",
       "      <td>active</td>\n",
       "      <td>1.5000</td>\n",
       "      <td>0.282843</td>\n",
       "      <td>0.2000</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  activity_comment assay_chemblid  \\\n",
       "0      Unspecified   CHEMBL831007   \n",
       "1      Unspecified   CHEMBL831528   \n",
       "2      Unspecified   CHEMBL831661   \n",
       "3      Unspecified   CHEMBL831663   \n",
       "4      Unspecified   CHEMBL832667   \n",
       "\n",
       "                                   assay_description assay_type  \\\n",
       "0  Inhibition of 17-beta-estradiol mediated lucif...          B   \n",
       "1  Inhibition of [3H]estradiol binding to human e...          B   \n",
       "2  Inhibition of binding to human estrogen recept...          B   \n",
       "3  Inhibition of transcriptional activation by hu...          B   \n",
       "4  Inhibition of bindign to recombinant human est...          B   \n",
       "\n",
       "  bioactivity_type      chemblId name_in_reference operator      organism  \\\n",
       "0             IC50  CHEMBL101382                60        =  Homo sapiens   \n",
       "1             IC50  CHEMBL101382                60        =  Homo sapiens   \n",
       "2             IC50  CHEMBL101382                 2        =  Homo sapiens   \n",
       "3             IC50  CHEMBL101382                 2        =  Homo sapiens   \n",
       "4             IC50  CHEMBL180792                19        =  Homo sapiens   \n",
       "\n",
       "  parent_cmpd_chemblid                                  reference  \\\n",
       "0         CHEMBL101382             J. Med. Chem., (2005) 48:2:364   \n",
       "1         CHEMBL101382             J. Med. Chem., (2005) 48:2:364   \n",
       "2         CHEMBL101382  Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "3         CHEMBL101382  Bioorg. Med. Chem. Lett., (2005) 15:4:957   \n",
       "4         CHEMBL180792  Bioorg. Med. Chem. Lett., (2005) 15:1:107   \n",
       "\n",
       "  target_chemblid  target_confidence              target_name units  value  \\\n",
       "0       CHEMBL206                  9  Estrogen receptor alpha    nM  16.50   \n",
       "1       CHEMBL206                  9  Estrogen receptor alpha    nM  19.00   \n",
       "2       CHEMBL206                  9  Estrogen receptor alpha    nM  19.01   \n",
       "3       CHEMBL206                  9  Estrogen receptor alpha    nM  16.48   \n",
       "4       CHEMBL206                  9  Estrogen receptor alpha    nM   1.70   \n",
       "\n",
       "   STATUS  (value, mean)  (value, std)  select  \n",
       "0  active        17.7475      1.452065  1.2475  \n",
       "1  active        17.7475      1.452065  1.2525  \n",
       "2  active        17.7475      1.452065  1.2625  \n",
       "3  active        17.7475      1.452065  1.2675  \n",
       "4  active         1.5000      0.282843  0.2000  "
      ]
     },
     "execution_count": 35,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train_dup['select'] = (bioactsDF_Train_dup['value']- bioactsDF_Train_dup[('value', 'mean')]).abs()\n",
    "#value_median = keep.groupby('chemblId')['value'].transform('median')\n",
    "\n",
    "bioactsDF_Train_dup = bioactsDF_Train_dup.groupby([\"chemblId\"]).apply(lambda x: x.sort_values([\"select\"], ascending = True)).reset_index(drop=True)\n",
    "bioactsDF_Train_dup.head(5)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "      <th>(value, mean)</th>\n",
       "      <th>(value, std)</th>\n",
       "      <th>select</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL831007</td>\n",
       "      <td>Inhibition of 17-beta-estradiol mediated lucif...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>60</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL101382</td>\n",
       "      <td>J. Med. Chem., (2005) 48:2:364</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>16.5</td>\n",
       "      <td>active</td>\n",
       "      <td>17.7475</td>\n",
       "      <td>1.452065</td>\n",
       "      <td>1.2475</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL832667</td>\n",
       "      <td>Inhibition of bindign to recombinant human est...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL180792</td>\n",
       "      <td>19</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL180792</td>\n",
       "      <td>Bioorg. Med. Chem. Lett., (2005) 15:1:107</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>1.7</td>\n",
       "      <td>active</td>\n",
       "      <td>1.5000</td>\n",
       "      <td>0.282843</td>\n",
       "      <td>0.2000</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  activity_comment assay_chemblid  \\\n",
       "0      Unspecified   CHEMBL831007   \n",
       "4      Unspecified   CHEMBL832667   \n",
       "\n",
       "                                   assay_description assay_type  \\\n",
       "0  Inhibition of 17-beta-estradiol mediated lucif...          B   \n",
       "4  Inhibition of bindign to recombinant human est...          B   \n",
       "\n",
       "  bioactivity_type      chemblId name_in_reference operator      organism  \\\n",
       "0             IC50  CHEMBL101382                60        =  Homo sapiens   \n",
       "4             IC50  CHEMBL180792                19        =  Homo sapiens   \n",
       "\n",
       "  parent_cmpd_chemblid                                  reference  \\\n",
       "0         CHEMBL101382             J. Med. Chem., (2005) 48:2:364   \n",
       "4         CHEMBL180792  Bioorg. Med. Chem. Lett., (2005) 15:1:107   \n",
       "\n",
       "  target_chemblid  target_confidence              target_name units  value  \\\n",
       "0       CHEMBL206                  9  Estrogen receptor alpha    nM   16.5   \n",
       "4       CHEMBL206                  9  Estrogen receptor alpha    nM    1.7   \n",
       "\n",
       "   STATUS  (value, mean)  (value, std)  select  \n",
       "0  active        17.7475      1.452065  1.2475  \n",
       "4  active         1.5000      0.282843  0.2000  "
      ]
     },
     "execution_count": 36,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train_dup = bioactsDF_Train_dup.drop_duplicates(subset='chemblId', keep='first')\n",
    "bioactsDF_Train_dup.head(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(31, 31)"
      ]
     },
     "execution_count": 37,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(bioactsDF_Train_dup), len(bioactsDF_Train_dup['chemblId'].unique())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "      <th>(value, mean)</th>\n",
       "      <th>(value, std)</th>\n",
       "      <th>select</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3776153</td>\n",
       "      <td>Downregulation of ERalpha in human MCF7 cells ...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>22</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>ACS Med. Chem. Lett., (2016) 7:1:94</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.370</td>\n",
       "      <td>active</td>\n",
       "      <td>0.835</td>\n",
       "      <td>0.657609</td>\n",
       "      <td>0.465</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>78</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL1909145</td>\n",
       "      <td>DRUGMATRIX: Estrogen ERalpha radioligand bindi...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>ETHINYLESTRADIOL</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.448</td>\n",
       "      <td>active</td>\n",
       "      <td>1.224</td>\n",
       "      <td>1.097430</td>\n",
       "      <td>0.776</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   activity_comment assay_chemblid  \\\n",
       "76      Unspecified  CHEMBL3776153   \n",
       "78      Unspecified  CHEMBL1909145   \n",
       "\n",
       "                                    assay_description assay_type  \\\n",
       "76  Downregulation of ERalpha in human MCF7 cells ...          B   \n",
       "78  DRUGMATRIX: Estrogen ERalpha radioligand bindi...          B   \n",
       "\n",
       "   bioactivity_type       chemblId name_in_reference operator      organism  \\\n",
       "76             IC50  CHEMBL3775908                22        =  Homo sapiens   \n",
       "78             IC50      CHEMBL691  ETHINYLESTRADIOL        =  Homo sapiens   \n",
       "\n",
       "   parent_cmpd_chemblid                            reference target_chemblid  \\\n",
       "76        CHEMBL3775908  ACS Med. Chem. Lett., (2016) 7:1:94       CHEMBL206   \n",
       "78            CHEMBL691                          Unspecified       CHEMBL206   \n",
       "\n",
       "    target_confidence              target_name units  value  STATUS  \\\n",
       "76                  9  Estrogen receptor alpha    nM  0.370  active   \n",
       "78                  9  Estrogen receptor alpha    nM  0.448  active   \n",
       "\n",
       "    (value, mean)  (value, std)  select  \n",
       "76          0.835      0.657609   0.465  \n",
       "78          1.224      1.097430   0.776  "
      ]
     },
     "execution_count": 38,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train_dup.tail(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "bioactsDF_Train_dup = bioactsDF_Train_dup.drop('select', 1)\n",
    "bioactsDF_Train_dup = bioactsDF_Train_dup.drop(('value', 'mean'), 1)\n",
    "bioactsDF_Train_dup = bioactsDF_Train_dup.drop(('value', 'std'), 1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(31, 1259, 1290)"
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train_final = pd.concat([bioactsDF_Train_non, bioactsDF_Train_dup])\n",
    "len(bioactsDF_Train_dup), len(bioactsDF_Train_non), len(bioactsDF_Train_final)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3776153</td>\n",
       "      <td>Downregulation of ERalpha in human MCF7 cells ...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>22</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>ACS Med. Chem. Lett., (2016) 7:1:94</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.370</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>78</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL1909145</td>\n",
       "      <td>DRUGMATRIX: Estrogen ERalpha radioligand bindi...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>ETHINYLESTRADIOL</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>0.448</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   activity_comment assay_chemblid  \\\n",
       "76      Unspecified  CHEMBL3776153   \n",
       "78      Unspecified  CHEMBL1909145   \n",
       "\n",
       "                                    assay_description assay_type  \\\n",
       "76  Downregulation of ERalpha in human MCF7 cells ...          B   \n",
       "78  DRUGMATRIX: Estrogen ERalpha radioligand bindi...          B   \n",
       "\n",
       "   bioactivity_type       chemblId name_in_reference operator      organism  \\\n",
       "76             IC50  CHEMBL3775908                22        =  Homo sapiens   \n",
       "78             IC50      CHEMBL691  ETHINYLESTRADIOL        =  Homo sapiens   \n",
       "\n",
       "   parent_cmpd_chemblid                            reference target_chemblid  \\\n",
       "76        CHEMBL3775908  ACS Med. Chem. Lett., (2016) 7:1:94       CHEMBL206   \n",
       "78            CHEMBL691                          Unspecified       CHEMBL206   \n",
       "\n",
       "    target_confidence              target_name units  value  STATUS  \n",
       "76                  9  Estrogen receptor alpha    nM  0.370  active  \n",
       "78                  9  Estrogen receptor alpha    nM  0.448  active  "
      ]
     },
     "execution_count": 41,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train_final.tail(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('286', '8', '294')\n"
     ]
    }
   ],
   "source": [
    "bioactsDF_Test_gra_dup = pd.concat(g for _, \n",
    "                                g in bioactsDF_Test_gra.groupby(\"chemblId\") \n",
    "                                if len(g) > 1)\n",
    "bioactsDF_Test_gra_non = bioactsDF_Train.loc[~bioactsDF_Test_gra.index.isin(bioactsDF_Test_gra_dup.index)]\n",
    "\n",
    "print (str(len(bioactsDF_Test_gra_non)), \n",
    "       str(len(bioactsDF_Test_gra_dup)), \n",
    "       str(len(bioactsDF_Test_gra_dup)+len(bioactsDF_Test_gra_non)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(8, 286)"
      ]
     },
     "execution_count": 43,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(bioactsDF_Test_gra_dup), len(bioactsDF_Test_gra_non)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 44,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>chemblId</th>\n",
       "      <th>value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>7577</th>\n",
       "      <td>CHEMBL103</td>\n",
       "      <td>1000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7578</th>\n",
       "      <td>CHEMBL103</td>\n",
       "      <td>1000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8294</th>\n",
       "      <td>CHEMBL246140</td>\n",
       "      <td>10000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8297</th>\n",
       "      <td>CHEMBL246140</td>\n",
       "      <td>10000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5597</th>\n",
       "      <td>CHEMBL33899</td>\n",
       "      <td>100000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5598</th>\n",
       "      <td>CHEMBL33899</td>\n",
       "      <td>1270.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4200</th>\n",
       "      <td>CHEMBL386630</td>\n",
       "      <td>10000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4201</th>\n",
       "      <td>CHEMBL386630</td>\n",
       "      <td>10000.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "          chemblId     value\n",
       "7577     CHEMBL103    1000.0\n",
       "7578     CHEMBL103    1000.0\n",
       "8294  CHEMBL246140   10000.0\n",
       "8297  CHEMBL246140   10000.0\n",
       "5597   CHEMBL33899  100000.0\n",
       "5598   CHEMBL33899    1270.0\n",
       "4200  CHEMBL386630   10000.0\n",
       "4201  CHEMBL386630   10000.0"
      ]
     },
     "execution_count": 44,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "check = bioactsDF_Test_gra_dup[['chemblId','value']]\n",
    "check"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "292"
      ]
     },
     "execution_count": 45,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# drop variable ID \n",
    "bioactsDF_Test_gra = bioactsDF_Test_gra[~bioactsDF_Test_gra['chemblId'].isin(['CHEMBL33899'])]\n",
    "len(bioactsDF_Test_gra)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('1290', '292', '19')\n"
     ]
    }
   ],
   "source": [
    "print (str(len(bioactsDF_Train_final)), \n",
    "       str(len(bioactsDF_Test_gra)), \n",
    "       str(len(bioactsDF_Test_les)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('1290', '289', '19')\n"
     ]
    }
   ],
   "source": [
    "# Load the compounds in the dataframe\n",
    "\n",
    "compounds = CompoundResource()\n",
    "\n",
    "cpdsDF_Train_final = pd.DataFrame.from_dict(compounds.get(\n",
    "                list(bioactsDF_Train_final['chemblId'])))\n",
    "\n",
    "cpdsDF_Test_gra = pd.DataFrame.from_dict(compounds.get(\n",
    "                list(bioactsDF_Test_gra['chemblId'].unique())))\n",
    "\n",
    "cpdsDF_Test_les = pd.DataFrame.from_dict(compounds.get(\n",
    "                list(bioactsDF_Test_les['chemblId'])))\n",
    "\n",
    "print (str(len(cpdsDF_Train_final)), \n",
    "       str(len(cpdsDF_Test_gra)), \n",
    "       str(len(cpdsDF_Test_les)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 48,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/Users/zeromtmu/anaconda2/envs/ER_alpha/lib/python2.7/site-packages/ipykernel_launcher.py:5: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: http://pandas.pydata.org/pandas-docs/stable/indexing.html#indexing-view-versus-copy\n",
      "  \"\"\"\n"
     ]
    }
   ],
   "source": [
    "# making sure everything is float\n",
    "\n",
    "bioactsDF_Train_final['value'] = bioactsDF_Train_non['value'].astype(float)\n",
    "bioactsDF_Test_gra   ['value'] = bioactsDF_Test_gra ['value'].astype(float)\n",
    "bioactsDF_Test_les   ['value'] = bioactsDF_Test_les ['value'].astype(float)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>assay_chemblid</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>bioactivity_type</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>name_in_reference</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL3776153</td>\n",
       "      <td>Downregulation of ERalpha in human MCF7 cells ...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>22</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>ACS Med. Chem. Lett., (2016) 7:1:94</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>NaN</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>78</th>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL1909145</td>\n",
       "      <td>DRUGMATRIX: Estrogen ERalpha radioligand bindi...</td>\n",
       "      <td>B</td>\n",
       "      <td>IC50</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>ETHINYLESTRADIOL</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>NaN</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   activity_comment assay_chemblid  \\\n",
       "76      Unspecified  CHEMBL3776153   \n",
       "78      Unspecified  CHEMBL1909145   \n",
       "\n",
       "                                    assay_description assay_type  \\\n",
       "76  Downregulation of ERalpha in human MCF7 cells ...          B   \n",
       "78  DRUGMATRIX: Estrogen ERalpha radioligand bindi...          B   \n",
       "\n",
       "   bioactivity_type       chemblId name_in_reference operator      organism  \\\n",
       "76             IC50  CHEMBL3775908                22        =  Homo sapiens   \n",
       "78             IC50      CHEMBL691  ETHINYLESTRADIOL        =  Homo sapiens   \n",
       "\n",
       "   parent_cmpd_chemblid                            reference target_chemblid  \\\n",
       "76        CHEMBL3775908  ACS Med. Chem. Lett., (2016) 7:1:94       CHEMBL206   \n",
       "78            CHEMBL691                          Unspecified       CHEMBL206   \n",
       "\n",
       "    target_confidence              target_name units  value  STATUS  \n",
       "76                  9  Estrogen receptor alpha    nM    NaN  active  \n",
       "78                  9  Estrogen receptor alpha    nM    NaN  active  "
      ]
     },
     "execution_count": 49,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bioactsDF_Train_final.tail(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 50,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
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       "\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>acdAcidicPka</th>\n",
       "      <th>acdBasicPka</th>\n",
       "      <th>acdLogd</th>\n",
       "      <th>acdLogp</th>\n",
       "      <th>alogp</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>knownDrug</th>\n",
       "      <th>molecularFormula</th>\n",
       "      <th>molecularWeight</th>\n",
       "      <th>numRo5Violations</th>\n",
       "      <th>passesRuleOfThree</th>\n",
       "      <th>preferredCompoundName</th>\n",
       "      <th>rotatableBonds</th>\n",
       "      <th>smiles</th>\n",
       "      <th>species</th>\n",
       "      <th>stdInChiKey</th>\n",
       "      <th>synonyms</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL219763</td>\n",
       "      <td>No</td>\n",
       "      <td>C8H5B10O</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>No</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>7.69</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.5</td>\n",
       "      <td>3.31</td>\n",
       "      <td>CHEMBL370037</td>\n",
       "      <td>No</td>\n",
       "      <td>C16H12O3</td>\n",
       "      <td>252.26</td>\n",
       "      <td>0.0</td>\n",
       "      <td>No</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.0</td>\n",
       "      <td>CC1=C(C(=O)c2ccc(O)cc12)c3ccc(O)cc3</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>IOAPPLGKQYAVIJ-UHFFFAOYSA-N</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   acdAcidicPka  acdBasicPka  acdLogd  acdLogp  alogp      chemblId knownDrug  \\\n",
       "0           NaN          NaN      NaN      NaN    NaN  CHEMBL219763        No   \n",
       "1          7.69          NaN     0.33      0.5   3.31  CHEMBL370037        No   \n",
       "\n",
       "  molecularFormula  molecularWeight  numRo5Violations passesRuleOfThree  \\\n",
       "0         C8H5B10O              NaN               NaN                No   \n",
       "1         C16H12O3           252.26               0.0                No   \n",
       "\n",
       "  preferredCompoundName  rotatableBonds                               smiles  \\\n",
       "0                   NaN             NaN                                  NaN   \n",
       "1                   NaN             1.0  CC1=C(C(=O)c2ccc(O)cc12)c3ccc(O)cc3   \n",
       "\n",
       "   species                  stdInChiKey synonyms  \n",
       "0      NaN                          NaN      NaN  \n",
       "1  NEUTRAL  IOAPPLGKQYAVIJ-UHFFFAOYSA-N      NaN  "
      ]
     },
     "execution_count": 50,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "cpdsDF_Train_final.head(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('1290', '1290')\n",
      "('292', '289')\n",
      "('19', '19')\n"
     ]
    }
   ],
   "source": [
    "print (str(len(bioactsDF_Train_final)), str(len(cpdsDF_Train_final)))\n",
    "print (str(len(bioactsDF_Test_gra)),  str(len(cpdsDF_Test_gra)))\n",
    "print (str(len(bioactsDF_Test_les)),  str(len(cpdsDF_Test_les)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1290\n",
      "292\n",
      "19\n"
     ]
    }
   ],
   "source": [
    "# merge cpd to bio activity\n",
    "\n",
    "Train_ER_alpha_RAW    = cpdsDF_Train_final.merge(bioactsDF_Train_final, on='chemblId', how='inner')\n",
    "Test_gra_ER_alpha_RAW = cpdsDF_Test_gra.merge (bioactsDF_Test_gra , on='chemblId', how='inner')\n",
    "Test_les_ER_alpha_RAW = cpdsDF_Test_les.merge (bioactsDF_Test_les , on='chemblId', how='inner')\n",
    "\n",
    "print len(Train_ER_alpha_RAW)\n",
    "print len(Test_gra_ER_alpha_RAW)\n",
    "print len(Test_les_ER_alpha_RAW)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "\n",
       "    .dataframe tbody tr th {\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>acdAcidicPka</th>\n",
       "      <th>acdBasicPka</th>\n",
       "      <th>acdLogd</th>\n",
       "      <th>acdLogp</th>\n",
       "      <th>alogp</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>knownDrug</th>\n",
       "      <th>molecularFormula</th>\n",
       "      <th>molecularWeight</th>\n",
       "      <th>numRo5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1288</th>\n",
       "      <td>4.06</td>\n",
       "      <td>6.57</td>\n",
       "      <td>-0.54</td>\n",
       "      <td>2.45</td>\n",
       "      <td>2.11</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>No</td>\n",
       "      <td>C23H24F3NO3</td>\n",
       "      <td>419.44</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>ACS Med. Chem. Lett., (2016) 7:1:94</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>NaN</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1289</th>\n",
       "      <td>10.24</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.11</td>\n",
       "      <td>4.11</td>\n",
       "      <td>4.89</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C20H24O2</td>\n",
       "      <td>296.40</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>NaN</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>2 rows × 33 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      acdAcidicPka  acdBasicPka  acdLogd  acdLogp  alogp       chemblId  \\\n",
       "1288          4.06         6.57    -0.54     2.45   2.11  CHEMBL3775908   \n",
       "1289         10.24          NaN     4.11     4.11   4.89      CHEMBL691   \n",
       "\n",
       "     knownDrug molecularFormula  molecularWeight  numRo5Violations   ...    \\\n",
       "1288        No      C23H24F3NO3           419.44               0.0   ...     \n",
       "1289       Yes         C20H24O2           296.40               0.0   ...     \n",
       "\n",
       "     operator      organism  parent_cmpd_chemblid  \\\n",
       "1288        =  Homo sapiens         CHEMBL3775908   \n",
       "1289        =  Homo sapiens             CHEMBL691   \n",
       "\n",
       "                                reference target_chemblid target_confidence  \\\n",
       "1288  ACS Med. Chem. Lett., (2016) 7:1:94       CHEMBL206                 9   \n",
       "1289                          Unspecified       CHEMBL206                 9   \n",
       "\n",
       "                  target_name units value  STATUS  \n",
       "1288  Estrogen receptor alpha    nM   NaN  active  \n",
       "1289  Estrogen receptor alpha    nM   NaN  active  \n",
       "\n",
       "[2 rows x 33 columns]"
      ]
     },
     "execution_count": 54,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Train_ER_alpha_RAW.tail(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 55,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Train_ER_alpha of 1290 after drop duplicate SMILEs are reduce to 1282\n",
      "Test_gra_ER_alpha of 292 after drop duplicate SMILEs are reduce to 292\n",
      "Test_les_ER_alpha of 19 after drop duplicate SMILEs are reduce to 19\n"
     ]
    }
   ],
   "source": [
    "# drop Nan in SMILES\n",
    "\n",
    "Train_ER_alpha_RAW1     = Train_ER_alpha_RAW   [pd.notnull(Train_ER_alpha_RAW   ['smiles'])]\n",
    "Test_gra_ER_alpha_RAW1  = Test_gra_ER_alpha_RAW[pd.notnull(Test_gra_ER_alpha_RAW['smiles'])]\n",
    "Test_les_ER_alpha_RAW1  = Test_les_ER_alpha_RAW[pd.notnull(Test_les_ER_alpha_RAW['smiles'])]\n",
    "\n",
    "print 'Train_ER_alpha of '+str(len(Train_ER_alpha_RAW))+' after drop duplicate SMILEs are reduce to '+ str(len(Train_ER_alpha_RAW1)) \n",
    "print 'Test_gra_ER_alpha of '+str(len(Test_gra_ER_alpha_RAW))+' after drop duplicate SMILEs are reduce to '+ str(len(Test_gra_ER_alpha_RAW1)) \n",
    "print 'Test_les_ER_alpha of '+str(len(Test_les_ER_alpha_RAW))+' after drop duplicate SMILEs are reduce to '+ str(len(Test_les_ER_alpha_RAW1))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 56,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "        text-align: right;\n",
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       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>acdAcidicPka</th>\n",
       "      <th>acdBasicPka</th>\n",
       "      <th>acdLogd</th>\n",
       "      <th>acdLogp</th>\n",
       "      <th>alogp</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>knownDrug</th>\n",
       "      <th>molecularFormula</th>\n",
       "      <th>molecularWeight</th>\n",
       "      <th>numRo5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>operator</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1288</th>\n",
       "      <td>4.06</td>\n",
       "      <td>6.57</td>\n",
       "      <td>-0.54</td>\n",
       "      <td>2.45</td>\n",
       "      <td>2.11</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>No</td>\n",
       "      <td>C23H24F3NO3</td>\n",
       "      <td>419.44</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>ACS Med. Chem. Lett., (2016) 7:1:94</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>NaN</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1289</th>\n",
       "      <td>10.24</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.11</td>\n",
       "      <td>4.11</td>\n",
       "      <td>4.89</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C20H24O2</td>\n",
       "      <td>296.40</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>=</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>NaN</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>2 rows × 33 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      acdAcidicPka  acdBasicPka  acdLogd  acdLogp  alogp       chemblId  \\\n",
       "1288          4.06         6.57    -0.54     2.45   2.11  CHEMBL3775908   \n",
       "1289         10.24          NaN     4.11     4.11   4.89      CHEMBL691   \n",
       "\n",
       "     knownDrug molecularFormula  molecularWeight  numRo5Violations   ...    \\\n",
       "1288        No      C23H24F3NO3           419.44               0.0   ...     \n",
       "1289       Yes         C20H24O2           296.40               0.0   ...     \n",
       "\n",
       "     operator      organism  parent_cmpd_chemblid  \\\n",
       "1288        =  Homo sapiens         CHEMBL3775908   \n",
       "1289        =  Homo sapiens             CHEMBL691   \n",
       "\n",
       "                                reference target_chemblid target_confidence  \\\n",
       "1288  ACS Med. Chem. Lett., (2016) 7:1:94       CHEMBL206                 9   \n",
       "1289                          Unspecified       CHEMBL206                 9   \n",
       "\n",
       "                  target_name units value  STATUS  \n",
       "1288  Estrogen receptor alpha    nM   NaN  active  \n",
       "1289  Estrogen receptor alpha    nM   NaN  active  \n",
       "\n",
       "[2 rows x 33 columns]"
      ]
     },
     "execution_count": 56,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Train_ER_alpha_RAW1.tail(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 57,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(292, 289)"
      ]
     },
     "execution_count": 57,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(Test_gra_ER_alpha_RAW1), len(Test_gra_ER_alpha_RAW1['chemblId'].unique())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 58,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(292, 289)"
      ]
     },
     "execution_count": 58,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Test_gra_ER_alpha_RAW2 = Test_gra_ER_alpha_RAW1.drop_duplicates(subset='chemblId', keep='last')\n",
    "\n",
    "len(Test_gra_ER_alpha_RAW1), len(Test_gra_ER_alpha_RAW2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 59,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "RAW data of 1282 Train compounds has been reduced to 1282 Compounds.\n",
      "RAW data of 289 Test_gracompounds has been reduced to 289 Compounds.\n",
      "RAW data of 19 Test_les compounds has been reduced to 19 Compounds.\n"
     ]
    }
   ],
   "source": [
    "# only smiles exist\n",
    "\n",
    "Train_ER_alpha = Train_ER_alpha_RAW1[pd.notnull(\n",
    "                    Train_ER_alpha_RAW1['smiles'])]\n",
    "\n",
    "Test_gra_ER_alpha = Test_gra_ER_alpha_RAW2[pd.notnull(\n",
    "                    Test_gra_ER_alpha_RAW2['smiles'])]\n",
    "\n",
    "\n",
    "Test_les_ER_alpha = Test_les_ER_alpha_RAW1[pd.notnull(\n",
    "                    Test_les_ER_alpha_RAW1['smiles'])]\n",
    "\n",
    "\n",
    "print \"RAW data of \" + str(len(Train_ER_alpha_RAW1)) + \\\n",
    "          \" Train compounds has been reduced to \" \\\n",
    "          + str(len(Train_ER_alpha)) + \" Compounds.\"\n",
    "\n",
    "print \"RAW data of \" + str(len(Test_gra_ER_alpha_RAW2)) + \\\n",
    "          \" Test_gracompounds has been reduced to \" \\\n",
    "          + str(len(Test_gra_ER_alpha)) + \" Compounds.\"\n",
    "        \n",
    "print \"RAW data of \" + str(len(Test_les_ER_alpha_RAW1)) + \\\n",
    "          \" Test_les compounds has been reduced to \" \\\n",
    "          + str(len(Test_les_ER_alpha)) + \" Compounds.\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 60,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "# clean smiles\n",
    "\n",
    "from rdkit.Chem.SaltRemover import SaltRemover\n",
    "from rdkit.Chem import MolFromSmiles,MolToSmiles\n",
    "\n",
    "def clean_smiles (ListSMILEs):\n",
    "    remover = SaltRemover()\n",
    "    len(remover.salts)\n",
    "\n",
    "    SMILES_desalt = []\n",
    "\n",
    "    for i in ListSMILEs:\n",
    "        mol = MolFromSmiles(i) \n",
    "        mol_desalt = remover.StripMol(mol)\n",
    "        mol_SMILES = MolToSmiles(mol_desalt)\n",
    "        SMILES_desalt.append(mol_SMILES)\n",
    "    return SMILES_desalt"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 61,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "Train_ER_alpha['SMILES_desalt'] = clean_smiles(Train_ER_alpha.smiles)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 62,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "Test_gra_ER_alpha['SMILES_desalt'] = clean_smiles(Test_gra_ER_alpha.smiles)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 63,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "Test_les_ER_alpha['SMILES_desalt'] = clean_smiles(Test_les_ER_alpha.smiles)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 64,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "RAW data of 1282 SMILES has been reduced to 1238 SMILES.\n"
     ]
    }
   ],
   "source": [
    "Train_ER_alpha2 = Train_ER_alpha.drop_duplicates(\\\n",
    "                    subset='SMILES_desalt', keep='last')\n",
    "\n",
    "print \"RAW data of \" + str(len(Train_ER_alpha)) + \\\n",
    "          \" SMILES has been reduced to \" \\\n",
    "          + str(len(Train_ER_alpha2)) + \" SMILES.\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 65,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "RAW data of 289 SMILES has been reduced to 283 SMILES.\n"
     ]
    }
   ],
   "source": [
    "Test_gra_ER_alpha2 = Test_gra_ER_alpha.drop_duplicates(\\\n",
    "                    subset='SMILES_desalt', keep='last')\n",
    "\n",
    "print \"RAW data of \" + str(len(Test_gra_ER_alpha)) + \\\n",
    "          \" SMILES has been reduced to \" \\\n",
    "          + str(len(Test_gra_ER_alpha2)) + \" SMILES.\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "RAW data of 19 SMILES has been reduced to 19 SMILES.\n"
     ]
    }
   ],
   "source": [
    "Test_les_ER_alpha2 = Test_les_ER_alpha.drop_duplicates(\\\n",
    "                    subset='SMILES_desalt', keep='last')\n",
    "\n",
    "print \"RAW data of \" + str(len(Test_les_ER_alpha)) + \\\n",
    "          \" SMILES has been reduced to \" \\\n",
    "          + str(len(Test_les_ER_alpha2)) + \" SMILES.\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 67,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "# save model\n",
    "Train_ER_alpha2.to_csv   ('model/Train_ER_alpha.csv'   , sep=',' ,index=False)\n",
    "Test_gra_ER_alpha2.to_csv('model/Test_gra_ER_alpha.csv', sep=',' ,index=False)\n",
    "Test_les_ER_alpha2.to_csv('model/Test_les_ER_alpha.csv', sep=',' ,index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 68,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "Train_smiles = Train_ER_alpha2[['SMILES_desalt','chemblId']]\n",
    "Train_smiles.to_csv('smiles/Train_ER_alpha.smi', sep='\\t' ,header=False ,index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 69,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "Test_gra = Test_gra_ER_alpha2[['SMILES_desalt','chemblId']]\n",
    "Test_gra.to_csv('smiles/Test_gra_ER_alpha.smi', sep='\\t' ,header=False ,index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 70,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "Test_les = Test_les_ER_alpha2[['SMILES_desalt','chemblId']]\n",
    "Test_les.to_csv('smiles/Test_les_ER_alpha.smi', sep='\\t' ,header=False ,index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 71,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "Train_QSAR = Train_ER_alpha2[['chemblId','value']]\n",
    "\n",
    "Train_QSAR.to_csv('Train_QSAR.csv', sep=',' ,index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 72,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>acdAcidicPka</th>\n",
       "      <th>acdBasicPka</th>\n",
       "      <th>acdLogd</th>\n",
       "      <th>acdLogp</th>\n",
       "      <th>alogp</th>\n",
       "      <th>chemblId</th>\n",
       "      <th>knownDrug</th>\n",
       "      <th>molecularFormula</th>\n",
       "      <th>molecularWeight</th>\n",
       "      <th>numRo5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>organism</th>\n",
       "      <th>parent_cmpd_chemblid</th>\n",
       "      <th>reference</th>\n",
       "      <th>target_chemblid</th>\n",
       "      <th>target_confidence</th>\n",
       "      <th>target_name</th>\n",
       "      <th>units</th>\n",
       "      <th>value</th>\n",
       "      <th>STATUS</th>\n",
       "      <th>SMILES_desalt</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1287</th>\n",
       "      <td>4.06</td>\n",
       "      <td>7.14</td>\n",
       "      <td>0.31</td>\n",
       "      <td>3.11</td>\n",
       "      <td>2.60</td>\n",
       "      <td>CHEMBL3775766</td>\n",
       "      <td>No</td>\n",
       "      <td>C24H27F2NO3</td>\n",
       "      <td>415.47</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL3775766</td>\n",
       "      <td>ACS Med. Chem. Lett., (2016) 7:1:94</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>NaN</td>\n",
       "      <td>active</td>\n",
       "      <td>CC(C)CN1C(c2c(F)cc(C=CC(=O)O)cc2F)c2ccc(O)cc2C...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1288</th>\n",
       "      <td>4.06</td>\n",
       "      <td>6.57</td>\n",
       "      <td>-0.54</td>\n",
       "      <td>2.45</td>\n",
       "      <td>2.11</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>No</td>\n",
       "      <td>C23H24F3NO3</td>\n",
       "      <td>419.44</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL3775908</td>\n",
       "      <td>ACS Med. Chem. Lett., (2016) 7:1:94</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>NaN</td>\n",
       "      <td>active</td>\n",
       "      <td>CC(CF)CN1C(C)Cc2cc(O)ccc2C1c1c(F)cc(C=CC(=O)O)...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1289</th>\n",
       "      <td>10.24</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.11</td>\n",
       "      <td>4.11</td>\n",
       "      <td>4.89</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C20H24O2</td>\n",
       "      <td>296.40</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>CHEMBL691</td>\n",
       "      <td>Unspecified</td>\n",
       "      <td>CHEMBL206</td>\n",
       "      <td>9</td>\n",
       "      <td>Estrogen receptor alpha</td>\n",
       "      <td>nM</td>\n",
       "      <td>NaN</td>\n",
       "      <td>active</td>\n",
       "      <td>C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>3 rows × 34 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      acdAcidicPka  acdBasicPka  acdLogd  acdLogp  alogp       chemblId  \\\n",
       "1287          4.06         7.14     0.31     3.11   2.60  CHEMBL3775766   \n",
       "1288          4.06         6.57    -0.54     2.45   2.11  CHEMBL3775908   \n",
       "1289         10.24          NaN     4.11     4.11   4.89      CHEMBL691   \n",
       "\n",
       "     knownDrug molecularFormula  molecularWeight  numRo5Violations  \\\n",
       "1287        No      C24H27F2NO3           415.47               0.0   \n",
       "1288        No      C23H24F3NO3           419.44               0.0   \n",
       "1289       Yes         C20H24O2           296.40               0.0   \n",
       "\n",
       "                            ...                              organism  \\\n",
       "1287                        ...                          Homo sapiens   \n",
       "1288                        ...                          Homo sapiens   \n",
       "1289                        ...                          Homo sapiens   \n",
       "\n",
       "     parent_cmpd_chemblid                            reference  \\\n",
       "1287        CHEMBL3775766  ACS Med. Chem. Lett., (2016) 7:1:94   \n",
       "1288        CHEMBL3775908  ACS Med. Chem. Lett., (2016) 7:1:94   \n",
       "1289            CHEMBL691                          Unspecified   \n",
       "\n",
       "     target_chemblid target_confidence              target_name units value  \\\n",
       "1287       CHEMBL206                 9  Estrogen receptor alpha    nM   NaN   \n",
       "1288       CHEMBL206                 9  Estrogen receptor alpha    nM   NaN   \n",
       "1289       CHEMBL206                 9  Estrogen receptor alpha    nM   NaN   \n",
       "\n",
       "      STATUS                                      SMILES_desalt  \n",
       "1287  active  CC(C)CN1C(c2c(F)cc(C=CC(=O)O)cc2F)c2ccc(O)cc2C...  \n",
       "1288  active  CC(CF)CN1C(C)Cc2cc(O)ccc2C1c1c(F)cc(C=CC(=O)O)...  \n",
       "1289  active                C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C  \n",
       "\n",
       "[3 rows x 34 columns]"
      ]
     },
     "execution_count": 72,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Train_ER_alpha2.tail(3)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
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