scripts/5_metrics_collection/postprocessing.ipynb

{
 "cells": [
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Postprocessing Docking Results"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import os, shutil\n",
    "import pandas as pd\n",
    "\n",
    "## Turn off SettingWithCopyWarning\n",
    "pd.set_option('mode.chained_assignment', None)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Parse HADDOCK Results"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>antibody_id</th>\n",
       "      <th>antibody_portion</th>\n",
       "      <th>antibody_sequence_source</th>\n",
       "      <th>antigen</th>\n",
       "      <th>h_chain_version</th>\n",
       "      <th>l_chain_version</th>\n",
       "      <th>h_chain</th>\n",
       "      <th>l_chain</th>\n",
       "      <th>antibody_pdb_path_original</th>\n",
       "      <th>antibody_pdb_path_renumbered</th>\n",
       "      <th>...</th>\n",
       "      <th>haddock_AIRviol</th>\n",
       "      <th>haddock_AIRviol_sd</th>\n",
       "      <th>haddock_dihedviol</th>\n",
       "      <th>haddock_dihedviol_sd</th>\n",
       "      <th>haddock_BSA</th>\n",
       "      <th>haddock_BSA_sd</th>\n",
       "      <th>haddock-score</th>\n",
       "      <th>haddock-score_sd</th>\n",
       "      <th>haddock_prodigy_deltaG_kcalpermol</th>\n",
       "      <th>haddock_prodigy_dissociation_constant_M</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TUPPD1-001</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...</td>\n",
       "      <td>ELVPTQAIRSLSLFLSEGLKISCSSSRDIDNSSNINTELGSFHTRP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</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",
       "      <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>TUPPD1-002</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>1</td>\n",
       "      <td>2</td>\n",
       "      <td>EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...</td>\n",
       "      <td>DIIMTNTPTNLYVSPGESICIICRSSKSGFDGNLVHTYLKWYLQHP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</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",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>TUPPD1-003</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...</td>\n",
       "      <td>EIVMTQSPASLPVSPGERATVTCRASESVSDSANGRGWLAWLWQKP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</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",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>TUPPD1-004</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>QISLVESGPVLVKPNEQLKVACKTSGFTLSSYGTVLNWVRQAPGQR...</td>\n",
       "      <td>ELVPTQAIRSLSLFLSEGLKISCSSSRDIDNSSNINTELGSFHTRP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</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",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>TUPPD1-005</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>QISLVESGPVLVKPNEQLKVACKTSGFTLSSYGTVLNWVRQAPGQR...</td>\n",
       "      <td>DIIMTNTPTNLYVSPGESICIICRSSKSGFDGNLVHTYLKWYLQHP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</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",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 41 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "  antibody_id antibody_portion            antibody_sequence_source antigen  \\\n",
       "0  TUPPD1-001               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "1  TUPPD1-002               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "2  TUPPD1-003               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "3  TUPPD1-004               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "4  TUPPD1-005               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "\n",
       "   h_chain_version  l_chain_version  \\\n",
       "0                1                1   \n",
       "1                1                2   \n",
       "2                1                3   \n",
       "3                2                1   \n",
       "4                2                2   \n",
       "\n",
       "                                             h_chain  \\\n",
       "0  EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...   \n",
       "1  EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...   \n",
       "2  EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...   \n",
       "3  QISLVESGPVLVKPNEQLKVACKTSGFTLSSYGTVLNWVRQAPGQR...   \n",
       "4  QISLVESGPVLVKPNEQLKVACKTSGFTLSSYGTVLNWVRQAPGQR...   \n",
       "\n",
       "                                             l_chain  \\\n",
       "0  ELVPTQAIRSLSLFLSEGLKISCSSSRDIDNSSNINTELGSFHTRP...   \n",
       "1  DIIMTNTPTNLYVSPGESICIICRSSKSGFDGNLVHTYLKWYLQHP...   \n",
       "2  EIVMTQSPASLPVSPGERATVTCRASESVSDSANGRGWLAWLWQKP...   \n",
       "3  ELVPTQAIRSLSLFLSEGLKISCSSSRDIDNSSNINTELGSFHTRP...   \n",
       "4  DIIMTNTPTNLYVSPGESICIICRSSKSGFDGNLVHTYLKWYLQHP...   \n",
       "\n",
       "                          antibody_pdb_path_original  \\\n",
       "0  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "1  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "2  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "3  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "4  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "\n",
       "                        antibody_pdb_path_renumbered  ... haddock_AIRviol  \\\n",
       "0  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...             NaN   \n",
       "1  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...             NaN   \n",
       "2  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...             NaN   \n",
       "3  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...             NaN   \n",
       "4  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...             NaN   \n",
       "\n",
       "  haddock_AIRviol_sd haddock_dihedviol haddock_dihedviol_sd haddock_BSA  \\\n",
       "0                NaN               NaN                  NaN         NaN   \n",
       "1                NaN               NaN                  NaN         NaN   \n",
       "2                NaN               NaN                  NaN         NaN   \n",
       "3                NaN               NaN                  NaN         NaN   \n",
       "4                NaN               NaN                  NaN         NaN   \n",
       "\n",
       "  haddock_BSA_sd haddock-score haddock-score_sd  \\\n",
       "0            NaN           NaN              NaN   \n",
       "1            NaN           NaN              NaN   \n",
       "2            NaN           NaN              NaN   \n",
       "3            NaN           NaN              NaN   \n",
       "4            NaN           NaN              NaN   \n",
       "\n",
       "  haddock_prodigy_deltaG_kcalpermol haddock_prodigy_dissociation_constant_M  \n",
       "0                               NaN                                     NaN  \n",
       "1                               NaN                                     NaN  \n",
       "2                               NaN                                     NaN  \n",
       "3                               NaN                                     NaN  \n",
       "4                               NaN                                     NaN  \n",
       "\n",
       "[5 rows x 41 columns]"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "candidates = pd.read_excel(\"../../PD1_Candidates.xlsx\")\n",
    "candidates.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "## Define paths to results directories\n",
    "results_directory_path = \"../../docking/inputs/experiments\"\n",
    "subdirectory_path = 'run1/structures/it1/water/'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "There are 0 experiments with missing files.\n"
     ]
    }
   ],
   "source": [
    "## Create empty DataFrame for metrics\n",
    "experiment_results_df = pd.DataFrame()\n",
    "\n",
    "missing_experiments = []\n",
    "\n",
    "## Loop through experiment folders and grab best cluster metrics\n",
    "for index, candidate in candidates.iterrows():\n",
    "    candidate_id = candidate['antibody_id']\n",
    "    experiment_path = f\"{results_directory_path}/{candidate_id}/{subdirectory_path}\"\n",
    "\n",
    "    ## Get best cluster based on lowest van der Waals energy\n",
    "    try:\n",
    "        vdw_clusters = pd.read_csv(f'{experiment_path}cluster_ener.txt', delimiter=r\"\\s+\").sort_values(by=['Evdw'], ascending = True)\n",
    "        best_cluster = vdw_clusters.iat[0, 0]\n",
    "        vdw_clusters = vdw_clusters.loc[vdw_clusters['#Cluster'] == best_cluster]\n",
    "        vdw_clusters = vdw_clusters.rename(columns={'sd': 'Einter_sd', 'sd.1': 'Enb_sd', 'sd.2': 'Evdw+0.1Eelec_sd', 'sd.3': 'Evdw_sd', 'sd.4': 'Eelec_sd', 'sd.5': 'Eair_sd'})\n",
    "\n",
    "        ## Get Desolvation Energy metric\n",
    "        de_clusters = pd.read_csv(f'{experiment_path}cluster_Edesolv.txt', delimiter=r\"\\s+\")#.sort_values(by=['#Edesolv'], ascending = True)\n",
    "        de_clusters = de_clusters.loc[de_clusters['#Cluster'] == best_cluster]\n",
    "        de_clusters = de_clusters.rename(columns={'#Edesolv': 'Edesolv', 'sd': 'Edesolv_sd'})\n",
    "\n",
    "        ## Get Restraints Violation Energy metric\n",
    "        rve_clusters = pd.read_csv(f'{experiment_path}cluster_viol.txt', delimiter=r\"\\s+\")#.sort_values(by=['#AIRviol'], ascending = True)\n",
    "        rve_clusters = rve_clusters.loc[rve_clusters['#Cluster'] == best_cluster]\n",
    "        rve_clusters = rve_clusters.rename(columns={'#AIRviol': 'AIRviol', 'sd.1': 'AIRviol_sd', '#dihedviol': 'dihedviol', 'sd.2': 'dihedviol_sd'})\n",
    "        rve_clusters = rve_clusters[['#Cluster', 'AIRviol', 'AIRviol_sd', 'dihedviol', 'dihedviol_sd']]\n",
    "\n",
    "        ## Get Buried Surface Area metric\n",
    "        bsa_clusters = pd.read_csv(f'{experiment_path}cluster_bsa.txt', delimiter=r\"\\s+\")#.sort_values(by=['BSA'], ascending = True)\n",
    "        bsa_clusters = bsa_clusters.loc[bsa_clusters['#Cluster'] == best_cluster]\n",
    "        bsa_clusters = bsa_clusters.rename(columns={'sd': 'BSA_sd'})\n",
    "\n",
    "        ## Get HADDOCK Score metric\n",
    "        had_clusters = pd.read_csv(f'{experiment_path}cluster_haddock-score.txt', delimiter=r\"\\s+\")#.sort_values(by=['haddock-score'], ascending = True)\n",
    "        had_clusters = had_clusters.loc[had_clusters['#Cluster'] == best_cluster]\n",
    "        had_clusters = had_clusters.rename(columns={'sd': 'haddock-score_sd'})\n",
    "\n",
    "        ## Get best PDB file from best cluster\n",
    "        cluster_pdbs = pd.read_csv(f'{experiment_path}{best_cluster}_ener', delimiter=r\"\\s+\").sort_values(by=['Evdw'], ascending = True)\n",
    "        best_pdb = cluster_pdbs.iat[0, 0]\n",
    "\n",
    "        ## Make Pandas row and append to results DataFrame\n",
    "        best_cluster_row = vdw_clusters.iloc[[0]]\n",
    "\n",
    "        best_cluster_row['antibody_id'] = candidate_id\n",
    "        best_cluster_row['best_cluster'] = f\"Cluster {best_cluster.replace('file.nam_clust', '')}\"\n",
    "        best_cluster_row['best_pdb_path'] = f\"{experiment_path}{best_pdb}\"\n",
    "\n",
    "        ### Append all metrics\n",
    "        best_cluster_row = best_cluster_row.set_index('#Cluster').join(de_clusters.set_index('#Cluster'))\n",
    "        best_cluster_row = best_cluster_row.join(rve_clusters.set_index('#Cluster'))\n",
    "        best_cluster_row = best_cluster_row.join(bsa_clusters.set_index('#Cluster'))\n",
    "        best_cluster_row = best_cluster_row.join(had_clusters.set_index('#Cluster'))\n",
    "\n",
    "        experiment_results_df = pd.concat([experiment_results_df, best_cluster_row], ignore_index=True)\n",
    "        \n",
    "    except Exception:\n",
    "        missing_experiments.append(candidate_id)\n",
    "        pass\n",
    "    \n",
    "## Check for missing experiments\n",
    "print(f\"There are {len(missing_experiments)} experiments with missing files.\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>antibody_id</th>\n",
       "      <th>best_cluster</th>\n",
       "      <th>best_pdb_path</th>\n",
       "      <th>Nstruc</th>\n",
       "      <th>Evdw+0.1Eelec</th>\n",
       "      <th>Evdw+0.1Eelec_sd</th>\n",
       "      <th>Evdw</th>\n",
       "      <th>Evdw_sd</th>\n",
       "      <th>Eelec</th>\n",
       "      <th>Eelec_sd</th>\n",
       "      <th>...</th>\n",
       "      <th>Edesolv</th>\n",
       "      <th>Edesolv_sd</th>\n",
       "      <th>AIRviol</th>\n",
       "      <th>AIRviol_sd</th>\n",
       "      <th>dihedviol</th>\n",
       "      <th>dihedviol_sd</th>\n",
       "      <th>BSA</th>\n",
       "      <th>BSA_sd</th>\n",
       "      <th>haddock-score</th>\n",
       "      <th>haddock-score_sd</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TUPPD1-001</td>\n",
       "      <td>Cluster 2</td>\n",
       "      <td>../../docking/inputs/experiments/TUPPD1-001/ru...</td>\n",
       "      <td>13</td>\n",
       "      <td>-77.05</td>\n",
       "      <td>3.59</td>\n",
       "      <td>-60.93</td>\n",
       "      <td>3.61</td>\n",
       "      <td>-161.23</td>\n",
       "      <td>7.40</td>\n",
       "      <td>...</td>\n",
       "      <td>-11.060</td>\n",
       "      <td>1.157</td>\n",
       "      <td>24.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1818.277</td>\n",
       "      <td>23.655</td>\n",
       "      <td>-3.533</td>\n",
       "      <td>6.467</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>TUPPD1-002</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/TUPPD1-002/ru...</td>\n",
       "      <td>5</td>\n",
       "      <td>-11.09</td>\n",
       "      <td>4.60</td>\n",
       "      <td>-8.42</td>\n",
       "      <td>3.31</td>\n",
       "      <td>-26.73</td>\n",
       "      <td>17.36</td>\n",
       "      <td>...</td>\n",
       "      <td>-5.905</td>\n",
       "      <td>3.138</td>\n",
       "      <td>31.40</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>404.161</td>\n",
       "      <td>83.706</td>\n",
       "      <td>236.927</td>\n",
       "      <td>39.146</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>TUPPD1-003</td>\n",
       "      <td>Cluster 4</td>\n",
       "      <td>../../docking/inputs/experiments/TUPPD1-003/ru...</td>\n",
       "      <td>7</td>\n",
       "      <td>-97.42</td>\n",
       "      <td>9.70</td>\n",
       "      <td>-83.00</td>\n",
       "      <td>8.12</td>\n",
       "      <td>-144.18</td>\n",
       "      <td>40.03</td>\n",
       "      <td>...</td>\n",
       "      <td>-7.729</td>\n",
       "      <td>2.201</td>\n",
       "      <td>33.86</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2367.807</td>\n",
       "      <td>147.604</td>\n",
       "      <td>169.392</td>\n",
       "      <td>25.107</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>TUPPD1-004</td>\n",
       "      <td>Cluster 8</td>\n",
       "      <td>../../docking/inputs/experiments/TUPPD1-004/ru...</td>\n",
       "      <td>4</td>\n",
       "      <td>-82.37</td>\n",
       "      <td>6.71</td>\n",
       "      <td>-63.00</td>\n",
       "      <td>5.28</td>\n",
       "      <td>-193.71</td>\n",
       "      <td>17.82</td>\n",
       "      <td>...</td>\n",
       "      <td>16.718</td>\n",
       "      <td>0.487</td>\n",
       "      <td>21.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2136.385</td>\n",
       "      <td>41.838</td>\n",
       "      <td>1.296</td>\n",
       "      <td>14.224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>TUPPD1-005</td>\n",
       "      <td>Cluster 2</td>\n",
       "      <td>../../docking/inputs/experiments/TUPPD1-005/ru...</td>\n",
       "      <td>5</td>\n",
       "      <td>-51.44</td>\n",
       "      <td>6.49</td>\n",
       "      <td>-38.18</td>\n",
       "      <td>7.11</td>\n",
       "      <td>-132.61</td>\n",
       "      <td>9.33</td>\n",
       "      <td>...</td>\n",
       "      <td>-4.699</td>\n",
       "      <td>1.445</td>\n",
       "      <td>26.20</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1619.176</td>\n",
       "      <td>32.940</td>\n",
       "      <td>38.750</td>\n",
       "      <td>8.167</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>TUPPD1-006</td>\n",
       "      <td>Cluster 11</td>\n",
       "      <td>../../docking/inputs/experiments/TUPPD1-006/ru...</td>\n",
       "      <td>4</td>\n",
       "      <td>-61.84</td>\n",
       "      <td>13.63</td>\n",
       "      <td>-44.85</td>\n",
       "      <td>11.45</td>\n",
       "      <td>-169.83</td>\n",
       "      <td>66.66</td>\n",
       "      <td>...</td>\n",
       "      <td>1.520</td>\n",
       "      <td>2.059</td>\n",
       "      <td>24.25</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1768.843</td>\n",
       "      <td>212.841</td>\n",
       "      <td>25.782</td>\n",
       "      <td>17.354</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>TUPPD1-007</td>\n",
       "      <td>Cluster 6</td>\n",
       "      <td>../../docking/inputs/experiments/TUPPD1-007/ru...</td>\n",
       "      <td>4</td>\n",
       "      <td>-61.67</td>\n",
       "      <td>10.13</td>\n",
       "      <td>-45.68</td>\n",
       "      <td>6.72</td>\n",
       "      <td>-159.88</td>\n",
       "      <td>42.67</td>\n",
       "      <td>...</td>\n",
       "      <td>10.043</td>\n",
       "      <td>3.016</td>\n",
       "      <td>25.50</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1781.165</td>\n",
       "      <td>98.063</td>\n",
       "      <td>43.497</td>\n",
       "      <td>15.577</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>TUPPD1-008</td>\n",
       "      <td>Cluster 6</td>\n",
       "      <td>../../docking/inputs/experiments/TUPPD1-008/ru...</td>\n",
       "      <td>4</td>\n",
       "      <td>-46.31</td>\n",
       "      <td>7.26</td>\n",
       "      <td>-36.14</td>\n",
       "      <td>7.27</td>\n",
       "      <td>-101.72</td>\n",
       "      <td>3.97</td>\n",
       "      <td>...</td>\n",
       "      <td>-7.437</td>\n",
       "      <td>1.620</td>\n",
       "      <td>25.50</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1624.548</td>\n",
       "      <td>98.110</td>\n",
       "      <td>38.993</td>\n",
       "      <td>11.525</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>TUPPD1-009</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/TUPPD1-009/ru...</td>\n",
       "      <td>10</td>\n",
       "      <td>-55.75</td>\n",
       "      <td>8.04</td>\n",
       "      <td>-40.77</td>\n",
       "      <td>5.09</td>\n",
       "      <td>-149.80</td>\n",
       "      <td>39.79</td>\n",
       "      <td>...</td>\n",
       "      <td>0.708</td>\n",
       "      <td>1.728</td>\n",
       "      <td>24.10</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1734.141</td>\n",
       "      <td>86.495</td>\n",
       "      <td>25.305</td>\n",
       "      <td>15.568</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Acrixolimab</td>\n",
       "      <td>Cluster 2</td>\n",
       "      <td>../../docking/inputs/experiments/Acrixolimab/r...</td>\n",
       "      <td>25</td>\n",
       "      <td>-88.11</td>\n",
       "      <td>10.49</td>\n",
       "      <td>-67.25</td>\n",
       "      <td>11.08</td>\n",
       "      <td>-208.64</td>\n",
       "      <td>36.61</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.568</td>\n",
       "      <td>4.621</td>\n",
       "      <td>13.80</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2631.959</td>\n",
       "      <td>213.109</td>\n",
       "      <td>-68.178</td>\n",
       "      <td>18.362</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Balstilimab</td>\n",
       "      <td>Cluster 9</td>\n",
       "      <td>../../docking/inputs/experiments/Balstilimab/r...</td>\n",
       "      <td>9</td>\n",
       "      <td>-86.95</td>\n",
       "      <td>9.52</td>\n",
       "      <td>-70.14</td>\n",
       "      <td>7.27</td>\n",
       "      <td>-168.07</td>\n",
       "      <td>49.56</td>\n",
       "      <td>...</td>\n",
       "      <td>-9.492</td>\n",
       "      <td>3.220</td>\n",
       "      <td>13.22</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2226.324</td>\n",
       "      <td>135.462</td>\n",
       "      <td>-70.601</td>\n",
       "      <td>18.917</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>Budigalimab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Budigalimab/r...</td>\n",
       "      <td>153</td>\n",
       "      <td>-81.20</td>\n",
       "      <td>9.74</td>\n",
       "      <td>-63.01</td>\n",
       "      <td>8.54</td>\n",
       "      <td>-181.94</td>\n",
       "      <td>47.10</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.624</td>\n",
       "      <td>3.356</td>\n",
       "      <td>14.89</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2065.065</td>\n",
       "      <td>141.731</td>\n",
       "      <td>-49.604</td>\n",
       "      <td>16.304</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Camrelizumab</td>\n",
       "      <td>Cluster 7</td>\n",
       "      <td>../../docking/inputs/experiments/Camrelizumab/...</td>\n",
       "      <td>12</td>\n",
       "      <td>-63.03</td>\n",
       "      <td>4.78</td>\n",
       "      <td>-56.67</td>\n",
       "      <td>5.10</td>\n",
       "      <td>-63.59</td>\n",
       "      <td>12.27</td>\n",
       "      <td>...</td>\n",
       "      <td>-18.722</td>\n",
       "      <td>2.871</td>\n",
       "      <td>15.50</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1700.299</td>\n",
       "      <td>138.744</td>\n",
       "      <td>-28.987</td>\n",
       "      <td>7.316</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Cemiplimab</td>\n",
       "      <td>Cluster 3</td>\n",
       "      <td>../../docking/inputs/experiments/Cemiplimab/ru...</td>\n",
       "      <td>34</td>\n",
       "      <td>-77.38</td>\n",
       "      <td>11.90</td>\n",
       "      <td>-60.06</td>\n",
       "      <td>9.05</td>\n",
       "      <td>-173.16</td>\n",
       "      <td>50.00</td>\n",
       "      <td>...</td>\n",
       "      <td>-6.528</td>\n",
       "      <td>4.351</td>\n",
       "      <td>11.29</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2065.154</td>\n",
       "      <td>197.488</td>\n",
       "      <td>-60.578</td>\n",
       "      <td>17.010</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>Cetrelimab</td>\n",
       "      <td>Cluster 2</td>\n",
       "      <td>../../docking/inputs/experiments/Cetrelimab/ru...</td>\n",
       "      <td>43</td>\n",
       "      <td>-78.81</td>\n",
       "      <td>7.92</td>\n",
       "      <td>-61.01</td>\n",
       "      <td>8.86</td>\n",
       "      <td>-178.02</td>\n",
       "      <td>26.00</td>\n",
       "      <td>...</td>\n",
       "      <td>-6.459</td>\n",
       "      <td>3.199</td>\n",
       "      <td>15.46</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2104.840</td>\n",
       "      <td>67.849</td>\n",
       "      <td>-45.678</td>\n",
       "      <td>9.027</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Dostarlimab</td>\n",
       "      <td>Cluster 3</td>\n",
       "      <td>../../docking/inputs/experiments/Dostarlimab/r...</td>\n",
       "      <td>35</td>\n",
       "      <td>-77.73</td>\n",
       "      <td>12.46</td>\n",
       "      <td>-61.81</td>\n",
       "      <td>10.83</td>\n",
       "      <td>-159.16</td>\n",
       "      <td>41.95</td>\n",
       "      <td>...</td>\n",
       "      <td>-15.439</td>\n",
       "      <td>2.665</td>\n",
       "      <td>11.94</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1953.759</td>\n",
       "      <td>146.555</td>\n",
       "      <td>-64.591</td>\n",
       "      <td>18.231</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>Enlonstobart</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Enlonstobart/...</td>\n",
       "      <td>85</td>\n",
       "      <td>-92.48</td>\n",
       "      <td>12.00</td>\n",
       "      <td>-80.00</td>\n",
       "      <td>11.09</td>\n",
       "      <td>-124.88</td>\n",
       "      <td>32.55</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.113</td>\n",
       "      <td>3.517</td>\n",
       "      <td>13.46</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2144.386</td>\n",
       "      <td>237.461</td>\n",
       "      <td>-60.700</td>\n",
       "      <td>18.164</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>Eurestobart</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Eurestobart/r...</td>\n",
       "      <td>103</td>\n",
       "      <td>-73.88</td>\n",
       "      <td>6.75</td>\n",
       "      <td>-63.11</td>\n",
       "      <td>6.58</td>\n",
       "      <td>-107.71</td>\n",
       "      <td>22.05</td>\n",
       "      <td>...</td>\n",
       "      <td>-6.793</td>\n",
       "      <td>2.257</td>\n",
       "      <td>14.87</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1769.473</td>\n",
       "      <td>83.910</td>\n",
       "      <td>-28.921</td>\n",
       "      <td>9.719</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>Ezabenlimab</td>\n",
       "      <td>Cluster 2</td>\n",
       "      <td>../../docking/inputs/experiments/Ezabenlimab/r...</td>\n",
       "      <td>34</td>\n",
       "      <td>-67.36</td>\n",
       "      <td>7.57</td>\n",
       "      <td>-47.68</td>\n",
       "      <td>6.70</td>\n",
       "      <td>-196.86</td>\n",
       "      <td>51.94</td>\n",
       "      <td>...</td>\n",
       "      <td>-6.618</td>\n",
       "      <td>3.646</td>\n",
       "      <td>16.50</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1983.646</td>\n",
       "      <td>132.412</td>\n",
       "      <td>-34.404</td>\n",
       "      <td>14.732</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>Finotonlimab</td>\n",
       "      <td>Cluster 3</td>\n",
       "      <td>../../docking/inputs/experiments/Finotonlimab/...</td>\n",
       "      <td>4</td>\n",
       "      <td>-62.99</td>\n",
       "      <td>10.88</td>\n",
       "      <td>-55.63</td>\n",
       "      <td>8.66</td>\n",
       "      <td>-73.58</td>\n",
       "      <td>26.74</td>\n",
       "      <td>...</td>\n",
       "      <td>-27.218</td>\n",
       "      <td>2.445</td>\n",
       "      <td>19.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1916.092</td>\n",
       "      <td>151.302</td>\n",
       "      <td>-27.045</td>\n",
       "      <td>13.581</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>Geptanolimab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Geptanolimab/...</td>\n",
       "      <td>57</td>\n",
       "      <td>-91.52</td>\n",
       "      <td>12.43</td>\n",
       "      <td>-68.95</td>\n",
       "      <td>10.33</td>\n",
       "      <td>-225.74</td>\n",
       "      <td>44.81</td>\n",
       "      <td>...</td>\n",
       "      <td>-11.606</td>\n",
       "      <td>2.764</td>\n",
       "      <td>13.28</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2338.315</td>\n",
       "      <td>224.086</td>\n",
       "      <td>-79.576</td>\n",
       "      <td>17.319</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>Iparomlimab</td>\n",
       "      <td>Cluster 5</td>\n",
       "      <td>../../docking/inputs/experiments/Iparomlimab/r...</td>\n",
       "      <td>4</td>\n",
       "      <td>-92.41</td>\n",
       "      <td>4.69</td>\n",
       "      <td>-79.10</td>\n",
       "      <td>3.50</td>\n",
       "      <td>-133.11</td>\n",
       "      <td>12.32</td>\n",
       "      <td>...</td>\n",
       "      <td>-28.943</td>\n",
       "      <td>3.438</td>\n",
       "      <td>19.50</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2295.957</td>\n",
       "      <td>66.769</td>\n",
       "      <td>-56.062</td>\n",
       "      <td>11.218</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>Lipustobart</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Lipustobart/r...</td>\n",
       "      <td>141</td>\n",
       "      <td>-87.95</td>\n",
       "      <td>8.94</td>\n",
       "      <td>-64.29</td>\n",
       "      <td>7.67</td>\n",
       "      <td>-236.56</td>\n",
       "      <td>42.34</td>\n",
       "      <td>...</td>\n",
       "      <td>-5.581</td>\n",
       "      <td>3.095</td>\n",
       "      <td>16.75</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2168.118</td>\n",
       "      <td>114.582</td>\n",
       "      <td>-55.253</td>\n",
       "      <td>13.759</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>Nivolumab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Nivolumab/run...</td>\n",
       "      <td>103</td>\n",
       "      <td>-99.14</td>\n",
       "      <td>13.38</td>\n",
       "      <td>-78.67</td>\n",
       "      <td>12.49</td>\n",
       "      <td>-204.76</td>\n",
       "      <td>39.38</td>\n",
       "      <td>...</td>\n",
       "      <td>3.915</td>\n",
       "      <td>2.855</td>\n",
       "      <td>13.26</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2239.992</td>\n",
       "      <td>270.283</td>\n",
       "      <td>-68.748</td>\n",
       "      <td>19.749</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>Nofazinlimab</td>\n",
       "      <td>Cluster 10</td>\n",
       "      <td>../../docking/inputs/experiments/Nofazinlimab/...</td>\n",
       "      <td>5</td>\n",
       "      <td>-74.59</td>\n",
       "      <td>8.23</td>\n",
       "      <td>-61.78</td>\n",
       "      <td>7.61</td>\n",
       "      <td>-128.14</td>\n",
       "      <td>9.43</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.628</td>\n",
       "      <td>3.674</td>\n",
       "      <td>13.80</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2231.244</td>\n",
       "      <td>67.098</td>\n",
       "      <td>-40.287</td>\n",
       "      <td>13.535</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>Pembrolizumab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Pembrolizumab...</td>\n",
       "      <td>170</td>\n",
       "      <td>-95.03</td>\n",
       "      <td>8.82</td>\n",
       "      <td>-62.22</td>\n",
       "      <td>8.54</td>\n",
       "      <td>-328.10</td>\n",
       "      <td>42.86</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.990</td>\n",
       "      <td>3.039</td>\n",
       "      <td>17.06</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2223.379</td>\n",
       "      <td>72.299</td>\n",
       "      <td>-66.566</td>\n",
       "      <td>14.094</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>Penpulimab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Penpulimab/ru...</td>\n",
       "      <td>93</td>\n",
       "      <td>-88.27</td>\n",
       "      <td>8.70</td>\n",
       "      <td>-67.64</td>\n",
       "      <td>7.45</td>\n",
       "      <td>-206.38</td>\n",
       "      <td>47.97</td>\n",
       "      <td>...</td>\n",
       "      <td>-5.083</td>\n",
       "      <td>3.860</td>\n",
       "      <td>13.75</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2229.295</td>\n",
       "      <td>126.760</td>\n",
       "      <td>-66.803</td>\n",
       "      <td>14.169</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>Perenostobart</td>\n",
       "      <td>Cluster 6</td>\n",
       "      <td>../../docking/inputs/experiments/Perenostobart...</td>\n",
       "      <td>7</td>\n",
       "      <td>-73.61</td>\n",
       "      <td>6.98</td>\n",
       "      <td>-59.86</td>\n",
       "      <td>5.50</td>\n",
       "      <td>-137.55</td>\n",
       "      <td>21.70</td>\n",
       "      <td>...</td>\n",
       "      <td>-12.096</td>\n",
       "      <td>3.620</td>\n",
       "      <td>13.14</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1994.587</td>\n",
       "      <td>118.629</td>\n",
       "      <td>-47.839</td>\n",
       "      <td>9.922</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>Peresolimab</td>\n",
       "      <td>Cluster 2</td>\n",
       "      <td>../../docking/inputs/experiments/Peresolimab/r...</td>\n",
       "      <td>49</td>\n",
       "      <td>-70.11</td>\n",
       "      <td>6.94</td>\n",
       "      <td>-60.67</td>\n",
       "      <td>7.24</td>\n",
       "      <td>-94.38</td>\n",
       "      <td>18.14</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.850</td>\n",
       "      <td>2.679</td>\n",
       "      <td>16.06</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1851.803</td>\n",
       "      <td>105.712</td>\n",
       "      <td>-25.539</td>\n",
       "      <td>9.680</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>Pidilizumab</td>\n",
       "      <td>Cluster 4</td>\n",
       "      <td>../../docking/inputs/experiments/Pidilizumab/r...</td>\n",
       "      <td>7</td>\n",
       "      <td>-69.33</td>\n",
       "      <td>7.27</td>\n",
       "      <td>-54.82</td>\n",
       "      <td>6.32</td>\n",
       "      <td>-145.12</td>\n",
       "      <td>16.31</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.639</td>\n",
       "      <td>2.935</td>\n",
       "      <td>12.43</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1787.926</td>\n",
       "      <td>89.326</td>\n",
       "      <td>-40.797</td>\n",
       "      <td>10.753</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>Pimivalimab</td>\n",
       "      <td>Cluster 5</td>\n",
       "      <td>../../docking/inputs/experiments/Pimivalimab/r...</td>\n",
       "      <td>9</td>\n",
       "      <td>-62.95</td>\n",
       "      <td>7.34</td>\n",
       "      <td>-49.02</td>\n",
       "      <td>7.77</td>\n",
       "      <td>-139.30</td>\n",
       "      <td>27.63</td>\n",
       "      <td>...</td>\n",
       "      <td>-10.709</td>\n",
       "      <td>5.259</td>\n",
       "      <td>14.11</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1988.992</td>\n",
       "      <td>116.932</td>\n",
       "      <td>-37.182</td>\n",
       "      <td>10.602</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>Pradusinstobart</td>\n",
       "      <td>Cluster 5</td>\n",
       "      <td>../../docking/inputs/experiments/Pradusinstoba...</td>\n",
       "      <td>13</td>\n",
       "      <td>-70.12</td>\n",
       "      <td>5.66</td>\n",
       "      <td>-59.83</td>\n",
       "      <td>4.12</td>\n",
       "      <td>-102.85</td>\n",
       "      <td>30.57</td>\n",
       "      <td>...</td>\n",
       "      <td>-9.045</td>\n",
       "      <td>2.869</td>\n",
       "      <td>15.85</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1893.543</td>\n",
       "      <td>54.718</td>\n",
       "      <td>-32.920</td>\n",
       "      <td>12.579</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>Pucotenlimab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Pucotenlimab/...</td>\n",
       "      <td>184</td>\n",
       "      <td>-70.50</td>\n",
       "      <td>6.58</td>\n",
       "      <td>-51.94</td>\n",
       "      <td>6.14</td>\n",
       "      <td>-185.65</td>\n",
       "      <td>32.19</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.791</td>\n",
       "      <td>2.716</td>\n",
       "      <td>13.97</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1993.266</td>\n",
       "      <td>84.786</td>\n",
       "      <td>-42.296</td>\n",
       "      <td>11.027</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>Retifanlimab</td>\n",
       "      <td>Cluster 3</td>\n",
       "      <td>../../docking/inputs/experiments/Retifanlimab/...</td>\n",
       "      <td>20</td>\n",
       "      <td>-69.06</td>\n",
       "      <td>2.64</td>\n",
       "      <td>-57.67</td>\n",
       "      <td>2.74</td>\n",
       "      <td>-113.88</td>\n",
       "      <td>13.68</td>\n",
       "      <td>...</td>\n",
       "      <td>-24.486</td>\n",
       "      <td>3.017</td>\n",
       "      <td>20.35</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1790.627</td>\n",
       "      <td>61.512</td>\n",
       "      <td>-28.906</td>\n",
       "      <td>5.072</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>Rosnilimab</td>\n",
       "      <td>Cluster 5</td>\n",
       "      <td>../../docking/inputs/experiments/Rosnilimab/ru...</td>\n",
       "      <td>7</td>\n",
       "      <td>-68.32</td>\n",
       "      <td>7.86</td>\n",
       "      <td>-55.51</td>\n",
       "      <td>8.39</td>\n",
       "      <td>-128.11</td>\n",
       "      <td>28.00</td>\n",
       "      <td>...</td>\n",
       "      <td>-19.990</td>\n",
       "      <td>3.113</td>\n",
       "      <td>14.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1907.569</td>\n",
       "      <td>73.378</td>\n",
       "      <td>-44.042</td>\n",
       "      <td>11.207</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>Sasanlimab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Sasanlimab/ru...</td>\n",
       "      <td>86</td>\n",
       "      <td>-78.44</td>\n",
       "      <td>7.53</td>\n",
       "      <td>-63.98</td>\n",
       "      <td>7.23</td>\n",
       "      <td>-144.65</td>\n",
       "      <td>27.81</td>\n",
       "      <td>...</td>\n",
       "      <td>-12.151</td>\n",
       "      <td>3.274</td>\n",
       "      <td>15.72</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2167.342</td>\n",
       "      <td>99.622</td>\n",
       "      <td>-49.755</td>\n",
       "      <td>10.660</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>Serplulimab</td>\n",
       "      <td>Cluster 2</td>\n",
       "      <td>../../docking/inputs/experiments/Serplulimab/r...</td>\n",
       "      <td>16</td>\n",
       "      <td>-77.46</td>\n",
       "      <td>8.10</td>\n",
       "      <td>-66.55</td>\n",
       "      <td>7.24</td>\n",
       "      <td>-109.06</td>\n",
       "      <td>19.95</td>\n",
       "      <td>...</td>\n",
       "      <td>-22.951</td>\n",
       "      <td>2.525</td>\n",
       "      <td>14.25</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2163.614</td>\n",
       "      <td>137.302</td>\n",
       "      <td>-59.052</td>\n",
       "      <td>10.718</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>Sintilimab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Sintilimab/ru...</td>\n",
       "      <td>100</td>\n",
       "      <td>-72.05</td>\n",
       "      <td>6.67</td>\n",
       "      <td>-60.65</td>\n",
       "      <td>6.81</td>\n",
       "      <td>-114.05</td>\n",
       "      <td>25.57</td>\n",
       "      <td>...</td>\n",
       "      <td>-14.528</td>\n",
       "      <td>3.151</td>\n",
       "      <td>15.83</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1980.779</td>\n",
       "      <td>78.770</td>\n",
       "      <td>-42.781</td>\n",
       "      <td>9.657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>Spartalizumab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Spartalizumab...</td>\n",
       "      <td>156</td>\n",
       "      <td>-76.25</td>\n",
       "      <td>6.58</td>\n",
       "      <td>-60.89</td>\n",
       "      <td>6.73</td>\n",
       "      <td>-153.63</td>\n",
       "      <td>25.44</td>\n",
       "      <td>...</td>\n",
       "      <td>-10.891</td>\n",
       "      <td>3.425</td>\n",
       "      <td>15.50</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2145.542</td>\n",
       "      <td>97.499</td>\n",
       "      <td>-45.640</td>\n",
       "      <td>11.339</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>Tislelizumab</td>\n",
       "      <td>Cluster 3</td>\n",
       "      <td>../../docking/inputs/experiments/Tislelizumab/...</td>\n",
       "      <td>10</td>\n",
       "      <td>-74.16</td>\n",
       "      <td>7.23</td>\n",
       "      <td>-61.15</td>\n",
       "      <td>5.71</td>\n",
       "      <td>-130.05</td>\n",
       "      <td>29.07</td>\n",
       "      <td>...</td>\n",
       "      <td>-22.146</td>\n",
       "      <td>2.733</td>\n",
       "      <td>13.30</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1811.081</td>\n",
       "      <td>142.319</td>\n",
       "      <td>-56.818</td>\n",
       "      <td>12.744</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>Toripalimab</td>\n",
       "      <td>Cluster 1</td>\n",
       "      <td>../../docking/inputs/experiments/Toripalimab/r...</td>\n",
       "      <td>126</td>\n",
       "      <td>-68.54</td>\n",
       "      <td>8.57</td>\n",
       "      <td>-59.15</td>\n",
       "      <td>9.05</td>\n",
       "      <td>-93.90</td>\n",
       "      <td>32.10</td>\n",
       "      <td>...</td>\n",
       "      <td>-8.303</td>\n",
       "      <td>2.884</td>\n",
       "      <td>18.69</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1997.789</td>\n",
       "      <td>139.826</td>\n",
       "      <td>-14.076</td>\n",
       "      <td>13.463</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>Zeluvalimab</td>\n",
       "      <td>Cluster 10</td>\n",
       "      <td>../../docking/inputs/experiments/Zeluvalimab/r...</td>\n",
       "      <td>4</td>\n",
       "      <td>-74.29</td>\n",
       "      <td>3.21</td>\n",
       "      <td>-65.87</td>\n",
       "      <td>4.18</td>\n",
       "      <td>-84.20</td>\n",
       "      <td>20.73</td>\n",
       "      <td>...</td>\n",
       "      <td>-23.210</td>\n",
       "      <td>2.509</td>\n",
       "      <td>13.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1895.957</td>\n",
       "      <td>66.418</td>\n",
       "      <td>-56.755</td>\n",
       "      <td>12.776</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>42 rows × 22 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "        antibody_id best_cluster  \\\n",
       "0        TUPPD1-001    Cluster 2   \n",
       "1        TUPPD1-002    Cluster 1   \n",
       "2        TUPPD1-003    Cluster 4   \n",
       "3        TUPPD1-004    Cluster 8   \n",
       "4        TUPPD1-005    Cluster 2   \n",
       "5        TUPPD1-006   Cluster 11   \n",
       "6        TUPPD1-007    Cluster 6   \n",
       "7        TUPPD1-008    Cluster 6   \n",
       "8        TUPPD1-009    Cluster 1   \n",
       "9       Acrixolimab    Cluster 2   \n",
       "10      Balstilimab    Cluster 9   \n",
       "11      Budigalimab    Cluster 1   \n",
       "12     Camrelizumab    Cluster 7   \n",
       "13       Cemiplimab    Cluster 3   \n",
       "14       Cetrelimab    Cluster 2   \n",
       "15      Dostarlimab    Cluster 3   \n",
       "16     Enlonstobart    Cluster 1   \n",
       "17      Eurestobart    Cluster 1   \n",
       "18      Ezabenlimab    Cluster 2   \n",
       "19     Finotonlimab    Cluster 3   \n",
       "20     Geptanolimab    Cluster 1   \n",
       "21      Iparomlimab    Cluster 5   \n",
       "22      Lipustobart    Cluster 1   \n",
       "23        Nivolumab    Cluster 1   \n",
       "24     Nofazinlimab   Cluster 10   \n",
       "25    Pembrolizumab    Cluster 1   \n",
       "26       Penpulimab    Cluster 1   \n",
       "27    Perenostobart    Cluster 6   \n",
       "28      Peresolimab    Cluster 2   \n",
       "29      Pidilizumab    Cluster 4   \n",
       "30      Pimivalimab    Cluster 5   \n",
       "31  Pradusinstobart    Cluster 5   \n",
       "32     Pucotenlimab    Cluster 1   \n",
       "33     Retifanlimab    Cluster 3   \n",
       "34       Rosnilimab    Cluster 5   \n",
       "35       Sasanlimab    Cluster 1   \n",
       "36      Serplulimab    Cluster 2   \n",
       "37       Sintilimab    Cluster 1   \n",
       "38    Spartalizumab    Cluster 1   \n",
       "39     Tislelizumab    Cluster 3   \n",
       "40      Toripalimab    Cluster 1   \n",
       "41      Zeluvalimab   Cluster 10   \n",
       "\n",
       "                                        best_pdb_path  Nstruc  Evdw+0.1Eelec  \\\n",
       "0   ../../docking/inputs/experiments/TUPPD1-001/ru...      13         -77.05   \n",
       "1   ../../docking/inputs/experiments/TUPPD1-002/ru...       5         -11.09   \n",
       "2   ../../docking/inputs/experiments/TUPPD1-003/ru...       7         -97.42   \n",
       "3   ../../docking/inputs/experiments/TUPPD1-004/ru...       4         -82.37   \n",
       "4   ../../docking/inputs/experiments/TUPPD1-005/ru...       5         -51.44   \n",
       "5   ../../docking/inputs/experiments/TUPPD1-006/ru...       4         -61.84   \n",
       "6   ../../docking/inputs/experiments/TUPPD1-007/ru...       4         -61.67   \n",
       "7   ../../docking/inputs/experiments/TUPPD1-008/ru...       4         -46.31   \n",
       "8   ../../docking/inputs/experiments/TUPPD1-009/ru...      10         -55.75   \n",
       "9   ../../docking/inputs/experiments/Acrixolimab/r...      25         -88.11   \n",
       "10  ../../docking/inputs/experiments/Balstilimab/r...       9         -86.95   \n",
       "11  ../../docking/inputs/experiments/Budigalimab/r...     153         -81.20   \n",
       "12  ../../docking/inputs/experiments/Camrelizumab/...      12         -63.03   \n",
       "13  ../../docking/inputs/experiments/Cemiplimab/ru...      34         -77.38   \n",
       "14  ../../docking/inputs/experiments/Cetrelimab/ru...      43         -78.81   \n",
       "15  ../../docking/inputs/experiments/Dostarlimab/r...      35         -77.73   \n",
       "16  ../../docking/inputs/experiments/Enlonstobart/...      85         -92.48   \n",
       "17  ../../docking/inputs/experiments/Eurestobart/r...     103         -73.88   \n",
       "18  ../../docking/inputs/experiments/Ezabenlimab/r...      34         -67.36   \n",
       "19  ../../docking/inputs/experiments/Finotonlimab/...       4         -62.99   \n",
       "20  ../../docking/inputs/experiments/Geptanolimab/...      57         -91.52   \n",
       "21  ../../docking/inputs/experiments/Iparomlimab/r...       4         -92.41   \n",
       "22  ../../docking/inputs/experiments/Lipustobart/r...     141         -87.95   \n",
       "23  ../../docking/inputs/experiments/Nivolumab/run...     103         -99.14   \n",
       "24  ../../docking/inputs/experiments/Nofazinlimab/...       5         -74.59   \n",
       "25  ../../docking/inputs/experiments/Pembrolizumab...     170         -95.03   \n",
       "26  ../../docking/inputs/experiments/Penpulimab/ru...      93         -88.27   \n",
       "27  ../../docking/inputs/experiments/Perenostobart...       7         -73.61   \n",
       "28  ../../docking/inputs/experiments/Peresolimab/r...      49         -70.11   \n",
       "29  ../../docking/inputs/experiments/Pidilizumab/r...       7         -69.33   \n",
       "30  ../../docking/inputs/experiments/Pimivalimab/r...       9         -62.95   \n",
       "31  ../../docking/inputs/experiments/Pradusinstoba...      13         -70.12   \n",
       "32  ../../docking/inputs/experiments/Pucotenlimab/...     184         -70.50   \n",
       "33  ../../docking/inputs/experiments/Retifanlimab/...      20         -69.06   \n",
       "34  ../../docking/inputs/experiments/Rosnilimab/ru...       7         -68.32   \n",
       "35  ../../docking/inputs/experiments/Sasanlimab/ru...      86         -78.44   \n",
       "36  ../../docking/inputs/experiments/Serplulimab/r...      16         -77.46   \n",
       "37  ../../docking/inputs/experiments/Sintilimab/ru...     100         -72.05   \n",
       "38  ../../docking/inputs/experiments/Spartalizumab...     156         -76.25   \n",
       "39  ../../docking/inputs/experiments/Tislelizumab/...      10         -74.16   \n",
       "40  ../../docking/inputs/experiments/Toripalimab/r...     126         -68.54   \n",
       "41  ../../docking/inputs/experiments/Zeluvalimab/r...       4         -74.29   \n",
       "\n",
       "    Evdw+0.1Eelec_sd   Evdw  Evdw_sd   Eelec  Eelec_sd  ...  Edesolv  \\\n",
       "0               3.59 -60.93     3.61 -161.23      7.40  ...  -11.060   \n",
       "1               4.60  -8.42     3.31  -26.73     17.36  ...   -5.905   \n",
       "2               9.70 -83.00     8.12 -144.18     40.03  ...   -7.729   \n",
       "3               6.71 -63.00     5.28 -193.71     17.82  ...   16.718   \n",
       "4               6.49 -38.18     7.11 -132.61      9.33  ...   -4.699   \n",
       "5              13.63 -44.85    11.45 -169.83     66.66  ...    1.520   \n",
       "6              10.13 -45.68     6.72 -159.88     42.67  ...   10.043   \n",
       "7               7.26 -36.14     7.27 -101.72      3.97  ...   -7.437   \n",
       "8               8.04 -40.77     5.09 -149.80     39.79  ...    0.708   \n",
       "9              10.49 -67.25    11.08 -208.64     36.61  ...   -3.568   \n",
       "10              9.52 -70.14     7.27 -168.07     49.56  ...   -9.492   \n",
       "11              9.74 -63.01     8.54 -181.94     47.10  ...   -3.624   \n",
       "12              4.78 -56.67     5.10  -63.59     12.27  ...  -18.722   \n",
       "13             11.90 -60.06     9.05 -173.16     50.00  ...   -6.528   \n",
       "14              7.92 -61.01     8.86 -178.02     26.00  ...   -6.459   \n",
       "15             12.46 -61.81    10.83 -159.16     41.95  ...  -15.439   \n",
       "16             12.00 -80.00    11.09 -124.88     32.55  ...   -3.113   \n",
       "17              6.75 -63.11     6.58 -107.71     22.05  ...   -6.793   \n",
       "18              7.57 -47.68     6.70 -196.86     51.94  ...   -6.618   \n",
       "19             10.88 -55.63     8.66  -73.58     26.74  ...  -27.218   \n",
       "20             12.43 -68.95    10.33 -225.74     44.81  ...  -11.606   \n",
       "21              4.69 -79.10     3.50 -133.11     12.32  ...  -28.943   \n",
       "22              8.94 -64.29     7.67 -236.56     42.34  ...   -5.581   \n",
       "23             13.38 -78.67    12.49 -204.76     39.38  ...    3.915   \n",
       "24              8.23 -61.78     7.61 -128.14      9.43  ...   -3.628   \n",
       "25              8.82 -62.22     8.54 -328.10     42.86  ...   -0.990   \n",
       "26              8.70 -67.64     7.45 -206.38     47.97  ...   -5.083   \n",
       "27              6.98 -59.86     5.50 -137.55     21.70  ...  -12.096   \n",
       "28              6.94 -60.67     7.24  -94.38     18.14  ...   -3.850   \n",
       "29              7.27 -54.82     6.32 -145.12     16.31  ...   -2.639   \n",
       "30              7.34 -49.02     7.77 -139.30     27.63  ...  -10.709   \n",
       "31              5.66 -59.83     4.12 -102.85     30.57  ...   -9.045   \n",
       "32              6.58 -51.94     6.14 -185.65     32.19  ...   -1.791   \n",
       "33              2.64 -57.67     2.74 -113.88     13.68  ...  -24.486   \n",
       "34              7.86 -55.51     8.39 -128.11     28.00  ...  -19.990   \n",
       "35              7.53 -63.98     7.23 -144.65     27.81  ...  -12.151   \n",
       "36              8.10 -66.55     7.24 -109.06     19.95  ...  -22.951   \n",
       "37              6.67 -60.65     6.81 -114.05     25.57  ...  -14.528   \n",
       "38              6.58 -60.89     6.73 -153.63     25.44  ...  -10.891   \n",
       "39              7.23 -61.15     5.71 -130.05     29.07  ...  -22.146   \n",
       "40              8.57 -59.15     9.05  -93.90     32.10  ...   -8.303   \n",
       "41              3.21 -65.87     4.18  -84.20     20.73  ...  -23.210   \n",
       "\n",
       "    Edesolv_sd  AIRviol  AIRviol_sd  dihedviol  dihedviol_sd       BSA  \\\n",
       "0        1.157    24.15         0.0        0.0           0.0  1818.277   \n",
       "1        3.138    31.40         0.0        0.0           0.0   404.161   \n",
       "2        2.201    33.86         0.0        0.0           0.0  2367.807   \n",
       "3        0.487    21.00         0.0        0.0           0.0  2136.385   \n",
       "4        1.445    26.20         0.0        0.0           0.0  1619.176   \n",
       "5        2.059    24.25         0.0        0.0           0.0  1768.843   \n",
       "6        3.016    25.50         0.0        0.0           0.0  1781.165   \n",
       "7        1.620    25.50         0.0        0.0           0.0  1624.548   \n",
       "8        1.728    24.10         0.0        0.0           0.0  1734.141   \n",
       "9        4.621    13.80         0.0        0.0           0.0  2631.959   \n",
       "10       3.220    13.22         0.0        0.0           0.0  2226.324   \n",
       "11       3.356    14.89         0.0        0.0           0.0  2065.065   \n",
       "12       2.871    15.50         0.0        0.0           0.0  1700.299   \n",
       "13       4.351    11.29         0.0        0.0           0.0  2065.154   \n",
       "14       3.199    15.46         0.0        0.0           0.0  2104.840   \n",
       "15       2.665    11.94         0.0        0.0           0.0  1953.759   \n",
       "16       3.517    13.46         0.0        0.0           0.0  2144.386   \n",
       "17       2.257    14.87         0.0        0.0           0.0  1769.473   \n",
       "18       3.646    16.50         0.0        0.0           0.0  1983.646   \n",
       "19       2.445    19.00         0.0        0.0           0.0  1916.092   \n",
       "20       2.764    13.28         0.0        0.0           0.0  2338.315   \n",
       "21       3.438    19.50         0.0        0.0           0.0  2295.957   \n",
       "22       3.095    16.75         0.0        0.0           0.0  2168.118   \n",
       "23       2.855    13.26         0.0        0.0           0.0  2239.992   \n",
       "24       3.674    13.80         0.0        0.0           0.0  2231.244   \n",
       "25       3.039    17.06         0.0        0.0           0.0  2223.379   \n",
       "26       3.860    13.75         0.0        0.0           0.0  2229.295   \n",
       "27       3.620    13.14         0.0        0.0           0.0  1994.587   \n",
       "28       2.679    16.06         0.0        0.0           0.0  1851.803   \n",
       "29       2.935    12.43         0.0        0.0           0.0  1787.926   \n",
       "30       5.259    14.11         0.0        0.0           0.0  1988.992   \n",
       "31       2.869    15.85         0.0        0.0           0.0  1893.543   \n",
       "32       2.716    13.97         0.0        0.0           0.0  1993.266   \n",
       "33       3.017    20.35         0.0        0.0           0.0  1790.627   \n",
       "34       3.113    14.00         0.0        0.0           0.0  1907.569   \n",
       "35       3.274    15.72         0.0        0.0           0.0  2167.342   \n",
       "36       2.525    14.25         0.0        0.0           0.0  2163.614   \n",
       "37       3.151    15.83         0.0        0.0           0.0  1980.779   \n",
       "38       3.425    15.50         0.0        0.0           0.0  2145.542   \n",
       "39       2.733    13.30         0.0        0.0           0.0  1811.081   \n",
       "40       2.884    18.69         0.0        0.0           0.0  1997.789   \n",
       "41       2.509    13.00         0.0        0.0           0.0  1895.957   \n",
       "\n",
       "     BSA_sd  haddock-score  haddock-score_sd  \n",
       "0    23.655         -3.533             6.467  \n",
       "1    83.706        236.927            39.146  \n",
       "2   147.604        169.392            25.107  \n",
       "3    41.838          1.296            14.224  \n",
       "4    32.940         38.750             8.167  \n",
       "5   212.841         25.782            17.354  \n",
       "6    98.063         43.497            15.577  \n",
       "7    98.110         38.993            11.525  \n",
       "8    86.495         25.305            15.568  \n",
       "9   213.109        -68.178            18.362  \n",
       "10  135.462        -70.601            18.917  \n",
       "11  141.731        -49.604            16.304  \n",
       "12  138.744        -28.987             7.316  \n",
       "13  197.488        -60.578            17.010  \n",
       "14   67.849        -45.678             9.027  \n",
       "15  146.555        -64.591            18.231  \n",
       "16  237.461        -60.700            18.164  \n",
       "17   83.910        -28.921             9.719  \n",
       "18  132.412        -34.404            14.732  \n",
       "19  151.302        -27.045            13.581  \n",
       "20  224.086        -79.576            17.319  \n",
       "21   66.769        -56.062            11.218  \n",
       "22  114.582        -55.253            13.759  \n",
       "23  270.283        -68.748            19.749  \n",
       "24   67.098        -40.287            13.535  \n",
       "25   72.299        -66.566            14.094  \n",
       "26  126.760        -66.803            14.169  \n",
       "27  118.629        -47.839             9.922  \n",
       "28  105.712        -25.539             9.680  \n",
       "29   89.326        -40.797            10.753  \n",
       "30  116.932        -37.182            10.602  \n",
       "31   54.718        -32.920            12.579  \n",
       "32   84.786        -42.296            11.027  \n",
       "33   61.512        -28.906             5.072  \n",
       "34   73.378        -44.042            11.207  \n",
       "35   99.622        -49.755            10.660  \n",
       "36  137.302        -59.052            10.718  \n",
       "37   78.770        -42.781             9.657  \n",
       "38   97.499        -45.640            11.339  \n",
       "39  142.319        -56.818            12.744  \n",
       "40  139.826        -14.076            13.463  \n",
       "41   66.418        -56.755            12.776  \n",
       "\n",
       "[42 rows x 22 columns]"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "## Make the output DataFrame prettier\n",
    "\n",
    "## Subset columns to those of interest\n",
    "# list(experiment_results_df.columns)\n",
    "experiment_results_df = experiment_results_df[[\n",
    "    'antibody_id',\n",
    "    'best_cluster','best_pdb_path', 'Nstruc',\n",
    "    'Evdw+0.1Eelec', 'Evdw+0.1Eelec_sd', 'Evdw', 'Evdw_sd',\n",
    "    'Eelec', 'Eelec_sd',\n",
    "    'Eair', 'Eair_sd',\n",
    "    'Edesolv', 'Edesolv_sd',\n",
    "    'AIRviol', 'AIRviol_sd',\n",
    "    'dihedviol', 'dihedviol_sd',\n",
    "    'BSA', 'BSA_sd',\n",
    "    'haddock-score', 'haddock-score_sd'\n",
    "    ]]\n",
    "\n",
    "## Show DataFrame\n",
    "experiment_results_df"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Generate PRODIGY Predictions\n",
    "\n",
    "Note: You must have PRODIGY installed.\n",
    "```sh\n",
    "git clone https://github.com/haddocking/prodigy\n",
    "pip install prodigy/.\n",
    "```"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>antibody_id</th>\n",
       "      <th>antibody_portion</th>\n",
       "      <th>antibody_sequence_source</th>\n",
       "      <th>antigen</th>\n",
       "      <th>h_chain_version</th>\n",
       "      <th>l_chain_version</th>\n",
       "      <th>h_chain</th>\n",
       "      <th>l_chain</th>\n",
       "      <th>antibody_pdb_path_original</th>\n",
       "      <th>antibody_pdb_path_renumbered</th>\n",
       "      <th>...</th>\n",
       "      <th>haddock_AIRviol</th>\n",
       "      <th>haddock_AIRviol_sd</th>\n",
       "      <th>haddock_dihedviol</th>\n",
       "      <th>haddock_dihedviol_sd</th>\n",
       "      <th>haddock_BSA</th>\n",
       "      <th>haddock_BSA_sd</th>\n",
       "      <th>haddock-score</th>\n",
       "      <th>haddock-score_sd</th>\n",
       "      <th>haddock_prodigy_deltaG_kcalpermol</th>\n",
       "      <th>haddock_prodigy_dissociation_constant_M</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TUPPD1-001</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...</td>\n",
       "      <td>ELVPTQAIRSLSLFLSEGLKISCSSSRDIDNSSNINTELGSFHTRP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</td>\n",
       "      <td>24.150000</td>\n",
       "      <td>1.410000</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1818.277</td>\n",
       "      <td>23.655000</td>\n",
       "      <td>-3.533000</td>\n",
       "      <td>6.467000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>TUPPD1-002</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>1</td>\n",
       "      <td>2</td>\n",
       "      <td>EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...</td>\n",
       "      <td>DIIMTNTPTNLYVSPGESICIICRSSKSGFDGNLVHTYLKWYLQHP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</td>\n",
       "      <td>24.333333</td>\n",
       "      <td>4.189935</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1654.570</td>\n",
       "      <td>311.075000</td>\n",
       "      <td>66.170873</td>\n",
       "      <td>87.999296</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>TUPPD1-003</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...</td>\n",
       "      <td>EIVMTQSPASLPVSPGERATVTCRASESVSDSANGRGWLAWLWQKP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</td>\n",
       "      <td>26.800000</td>\n",
       "      <td>2.560000</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1642.766</td>\n",
       "      <td>26.642000</td>\n",
       "      <td>28.774000</td>\n",
       "      <td>10.272000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>TUPPD1-004</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>QISLVESGPVLVKPNEQLKVACKTSGFTLSSYGTVLNWVRQAPGQR...</td>\n",
       "      <td>ELVPTQAIRSLSLFLSEGLKISCSSSRDIDNSSNINTELGSFHTRP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</td>\n",
       "      <td>24.300000</td>\n",
       "      <td>2.720000</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>42.563</td>\n",
       "      <td>15.062000</td>\n",
       "      <td>42.563000</td>\n",
       "      <td>15.062000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>TUPPD1-005</td>\n",
       "      <td>Fv</td>\n",
       "      <td>EvoDiff, dd2169c, MSA_OA_DM_MAXSUB</td>\n",
       "      <td>PD1</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>QISLVESGPVLVKPNEQLKVACKTSGFTLSSYGTVLNWVRQAPGQR...</td>\n",
       "      <td>DIIMTNTPTNLYVSPGESICIICRSSKSGFDGNLVHTYLKWYLQHP...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>./docking/inputs/PDBs/diffused_antibodies/comb...</td>\n",
       "      <td>...</td>\n",
       "      <td>24.666667</td>\n",
       "      <td>2.054805</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1778.140</td>\n",
       "      <td>84.603261</td>\n",
       "      <td>39.039853</td>\n",
       "      <td>13.968612</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 41 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "  antibody_id antibody_portion            antibody_sequence_source antigen  \\\n",
       "0  TUPPD1-001               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "1  TUPPD1-002               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "2  TUPPD1-003               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "3  TUPPD1-004               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "4  TUPPD1-005               Fv  EvoDiff, dd2169c, MSA_OA_DM_MAXSUB     PD1   \n",
       "\n",
       "   h_chain_version  l_chain_version  \\\n",
       "0                1                1   \n",
       "1                1                2   \n",
       "2                1                3   \n",
       "3                2                1   \n",
       "4                2                2   \n",
       "\n",
       "                                             h_chain  \\\n",
       "0  EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...   \n",
       "1  EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...   \n",
       "2  EVQLVKSGAEFKKPNDSLKITCKASGYTFTNTGTNVHWVRQAPLKQ...   \n",
       "3  QISLVESGPVLVKPNEQLKVACKTSGFTLSSYGTVLNWVRQAPGQR...   \n",
       "4  QISLVESGPVLVKPNEQLKVACKTSGFTLSSYGTVLNWVRQAPGQR...   \n",
       "\n",
       "                                             l_chain  \\\n",
       "0  ELVPTQAIRSLSLFLSEGLKISCSSSRDIDNSSNINTELGSFHTRP...   \n",
       "1  DIIMTNTPTNLYVSPGESICIICRSSKSGFDGNLVHTYLKWYLQHP...   \n",
       "2  EIVMTQSPASLPVSPGERATVTCRASESVSDSANGRGWLAWLWQKP...   \n",
       "3  ELVPTQAIRSLSLFLSEGLKISCSSSRDIDNSSNINTELGSFHTRP...   \n",
       "4  DIIMTNTPTNLYVSPGESICIICRSSKSGFDGNLVHTYLKWYLQHP...   \n",
       "\n",
       "                          antibody_pdb_path_original  \\\n",
       "0  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "1  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "2  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "3  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "4  ./docking/inputs/PDBs/diffused_antibodies/comb...   \n",
       "\n",
       "                        antibody_pdb_path_renumbered  ... haddock_AIRviol  \\\n",
       "0  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...       24.150000   \n",
       "1  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...       24.333333   \n",
       "2  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...       26.800000   \n",
       "3  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...       24.300000   \n",
       "4  ./docking/inputs/PDBs/diffused_antibodies/comb...  ...       24.666667   \n",
       "\n",
       "  haddock_AIRviol_sd haddock_dihedviol haddock_dihedviol_sd haddock_BSA  \\\n",
       "0           1.410000                 0                    0    1818.277   \n",
       "1           4.189935                 0                    0    1654.570   \n",
       "2           2.560000                 0                    0    1642.766   \n",
       "3           2.720000                 0                    0      42.563   \n",
       "4           2.054805                 0                    0    1778.140   \n",
       "\n",
       "  haddock_BSA_sd haddock-score haddock-score_sd  \\\n",
       "0      23.655000     -3.533000         6.467000   \n",
       "1     311.075000     66.170873        87.999296   \n",
       "2      26.642000     28.774000        10.272000   \n",
       "3      15.062000     42.563000        15.062000   \n",
       "4      84.603261     39.039853        13.968612   \n",
       "\n",
       "  haddock_prodigy_deltaG_kcalpermol haddock_prodigy_dissociation_constant_M  \n",
       "0                               NaN                                     NaN  \n",
       "1                               NaN                                     NaN  \n",
       "2                               NaN                                     NaN  \n",
       "3                               NaN                                     NaN  \n",
       "4                               NaN                                     NaN  \n",
       "\n",
       "[5 rows x 41 columns]"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "candidates = pd.read_excel(\"../../PD1_Candidates.xlsx\")\n",
    "candidates.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>antibody_id</th>\n",
       "      <th>prodigy_deltaG_kcalpermol</th>\n",
       "      <th>prodigy_dissociation_constant_M</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TUPPD1-001</td>\n",
       "      <td>-10.9</td>\n",
       "      <td>1.000000e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>TUPPD1-002</td>\n",
       "      <td>-12.0</td>\n",
       "      <td>1.600000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>TUPPD1-003</td>\n",
       "      <td>-12.0</td>\n",
       "      <td>1.600000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>TUPPD1-004</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>3.300000e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>TUPPD1-005</td>\n",
       "      <td>-10.5</td>\n",
       "      <td>1.800000e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>TUPPD1-006</td>\n",
       "      <td>-11.1</td>\n",
       "      <td>7.700000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>TUPPD1-007</td>\n",
       "      <td>-10.9</td>\n",
       "      <td>1.100000e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>TUPPD1-008</td>\n",
       "      <td>-9.0</td>\n",
       "      <td>2.400000e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>TUPPD1-009</td>\n",
       "      <td>-12.5</td>\n",
       "      <td>6.800000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Acrixolimab</td>\n",
       "      <td>-13.1</td>\n",
       "      <td>2.500000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Balstilimab</td>\n",
       "      <td>-12.4</td>\n",
       "      <td>8.300000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>Budigalimab</td>\n",
       "      <td>-16.2</td>\n",
       "      <td>1.400000e-12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Camrelizumab</td>\n",
       "      <td>-10.8</td>\n",
       "      <td>1.300000e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Cemiplimab</td>\n",
       "      <td>-9.5</td>\n",
       "      <td>1.100000e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>Cetrelimab</td>\n",
       "      <td>-14.3</td>\n",
       "      <td>3.300000e-11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Dostarlimab</td>\n",
       "      <td>-14.3</td>\n",
       "      <td>3.400000e-11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>Enlonstobart</td>\n",
       "      <td>-16.1</td>\n",
       "      <td>1.700000e-12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>Eurestobart</td>\n",
       "      <td>-12.8</td>\n",
       "      <td>4.300000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>Ezabenlimab</td>\n",
       "      <td>-10.9</td>\n",
       "      <td>1.000000e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>Finotonlimab</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>2.900000e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>Geptanolimab</td>\n",
       "      <td>-14.1</td>\n",
       "      <td>4.500000e-11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>Iparomlimab</td>\n",
       "      <td>-12.1</td>\n",
       "      <td>1.300000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>Lipustobart</td>\n",
       "      <td>-12.2</td>\n",
       "      <td>1.100000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>Nivolumab</td>\n",
       "      <td>-14.4</td>\n",
       "      <td>2.500000e-11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>Nofazinlimab</td>\n",
       "      <td>-17.1</td>\n",
       "      <td>2.700000e-13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>Pembrolizumab</td>\n",
       "      <td>-11.7</td>\n",
       "      <td>2.600000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>Penpulimab</td>\n",
       "      <td>-12.4</td>\n",
       "      <td>7.900000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>Perenostobart</td>\n",
       "      <td>-9.1</td>\n",
       "      <td>2.000000e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>Peresolimab</td>\n",
       "      <td>-12.9</td>\n",
       "      <td>3.200000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>Pidilizumab</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>2.900000e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>Pimivalimab</td>\n",
       "      <td>-11.2</td>\n",
       "      <td>6.500000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>Pradusinstobart</td>\n",
       "      <td>-10.2</td>\n",
       "      <td>3.100000e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>Pucotenlimab</td>\n",
       "      <td>-12.1</td>\n",
       "      <td>1.300000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>Retifanlimab</td>\n",
       "      <td>-10.9</td>\n",
       "      <td>1.000000e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>Rosnilimab</td>\n",
       "      <td>-11.3</td>\n",
       "      <td>4.700000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>Sasanlimab</td>\n",
       "      <td>-13.6</td>\n",
       "      <td>1.100000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>Serplulimab</td>\n",
       "      <td>-11.1</td>\n",
       "      <td>7.300000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>Sintilimab</td>\n",
       "      <td>-11.9</td>\n",
       "      <td>1.900000e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>Spartalizumab</td>\n",
       "      <td>-13.5</td>\n",
       "      <td>1.200000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>Tislelizumab</td>\n",
       "      <td>-12.4</td>\n",
       "      <td>7.600000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>Toripalimab</td>\n",
       "      <td>-13.2</td>\n",
       "      <td>2.100000e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>Zeluvalimab</td>\n",
       "      <td>-10.1</td>\n",
       "      <td>4.200000e-08</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "        antibody_id  prodigy_deltaG_kcalpermol  \\\n",
       "0        TUPPD1-001                      -10.9   \n",
       "1        TUPPD1-002                      -12.0   \n",
       "2        TUPPD1-003                      -12.0   \n",
       "3        TUPPD1-004                       -8.8   \n",
       "4        TUPPD1-005                      -10.5   \n",
       "5        TUPPD1-006                      -11.1   \n",
       "6        TUPPD1-007                      -10.9   \n",
       "7        TUPPD1-008                       -9.0   \n",
       "8        TUPPD1-009                      -12.5   \n",
       "9       Acrixolimab                      -13.1   \n",
       "10      Balstilimab                      -12.4   \n",
       "11      Budigalimab                      -16.2   \n",
       "12     Camrelizumab                      -10.8   \n",
       "13       Cemiplimab                       -9.5   \n",
       "14       Cetrelimab                      -14.3   \n",
       "15      Dostarlimab                      -14.3   \n",
       "16     Enlonstobart                      -16.1   \n",
       "17      Eurestobart                      -12.8   \n",
       "18      Ezabenlimab                      -10.9   \n",
       "19     Finotonlimab                      -10.3   \n",
       "20     Geptanolimab                      -14.1   \n",
       "21      Iparomlimab                      -12.1   \n",
       "22      Lipustobart                      -12.2   \n",
       "23        Nivolumab                      -14.4   \n",
       "24     Nofazinlimab                      -17.1   \n",
       "25    Pembrolizumab                      -11.7   \n",
       "26       Penpulimab                      -12.4   \n",
       "27    Perenostobart                       -9.1   \n",
       "28      Peresolimab                      -12.9   \n",
       "29      Pidilizumab                      -10.3   \n",
       "30      Pimivalimab                      -11.2   \n",
       "31  Pradusinstobart                      -10.2   \n",
       "32     Pucotenlimab                      -12.1   \n",
       "33     Retifanlimab                      -10.9   \n",
       "34       Rosnilimab                      -11.3   \n",
       "35       Sasanlimab                      -13.6   \n",
       "36      Serplulimab                      -11.1   \n",
       "37       Sintilimab                      -11.9   \n",
       "38    Spartalizumab                      -13.5   \n",
       "39     Tislelizumab                      -12.4   \n",
       "40      Toripalimab                      -13.2   \n",
       "41      Zeluvalimab                      -10.1   \n",
       "\n",
       "    prodigy_dissociation_constant_M  \n",
       "0                      1.000000e-08  \n",
       "1                      1.600000e-09  \n",
       "2                      1.600000e-09  \n",
       "3                      3.300000e-07  \n",
       "4                      1.800000e-08  \n",
       "5                      7.700000e-09  \n",
       "6                      1.100000e-08  \n",
       "7                      2.400000e-07  \n",
       "8                      6.800000e-10  \n",
       "9                      2.500000e-10  \n",
       "10                     8.300000e-10  \n",
       "11                     1.400000e-12  \n",
       "12                     1.300000e-08  \n",
       "13                     1.100000e-07  \n",
       "14                     3.300000e-11  \n",
       "15                     3.400000e-11  \n",
       "16                     1.700000e-12  \n",
       "17                     4.300000e-10  \n",
       "18                     1.000000e-08  \n",
       "19                     2.900000e-08  \n",
       "20                     4.500000e-11  \n",
       "21                     1.300000e-09  \n",
       "22                     1.100000e-09  \n",
       "23                     2.500000e-11  \n",
       "24                     2.700000e-13  \n",
       "25                     2.600000e-09  \n",
       "26                     7.900000e-10  \n",
       "27                     2.000000e-07  \n",
       "28                     3.200000e-10  \n",
       "29                     2.900000e-08  \n",
       "30                     6.500000e-09  \n",
       "31                     3.100000e-08  \n",
       "32                     1.300000e-09  \n",
       "33                     1.000000e-08  \n",
       "34                     4.700000e-09  \n",
       "35                     1.100000e-10  \n",
       "36                     7.300000e-09  \n",
       "37                     1.900000e-09  \n",
       "38                     1.200000e-10  \n",
       "39                     7.600000e-10  \n",
       "40                     2.100000e-10  \n",
       "41                     4.200000e-08  "
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "## Create empty DataFrame for PRODIGY results\n",
    "prodigy_results_df = pd.DataFrame()\n",
    "\n",
    "## To run on local machine (Windows)\n",
    "local_base_path = \"C:\\\\Users\\\\Colby\\\\Documents\\\\GitHub\\\\PD1_Fab_Diffusion\\\\\"\n",
    "\n",
    "for index, candidate in candidates.iterrows():\n",
    "    ## Create full path to best PDB file\n",
    "    best_pdb_path = candidate['haddock_best_pdb_path'].replace('../../', '').replace('/', '\\\\')\n",
    "    pdb_path = f'{local_base_path}{best_pdb_path}'\n",
    "\n",
    "    print(f\"Running PRODIGY on {pdb_path}\")\n",
    "\n",
    "    ## Run PRODIGY and parse stdout\n",
    "    prodigy_output = os.popen(f'prodigy {pdb_path}').read()\n",
    "    prodigy_output_lines = prodigy_output.split('\\n')\n",
    "    predicted_binding_affinity = float(prodigy_output_lines[-3].split(':')[1].replace(' ', ''))\n",
    "    predicted_dissociation_constant = float(prodigy_output_lines[-2].split(':')[1].replace(' ', ''))\n",
    "\n",
    "    ## Add values to DataFrame\n",
    "    prodigy_results_df.loc[index, 'antibody_id'] = candidate['antibody_id']\n",
    "    prodigy_results_df.loc[index, 'prodigy_deltaG_kcalpermol'] = predicted_binding_affinity\n",
    "    prodigy_results_df.loc[index, 'prodigy_dissociation_constant_M'] = predicted_dissociation_constant\n",
    "\n",
    "prodigy_results_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [],
   "source": [
    "## Write out results DataFrame\n",
    "# prodigy_results_df.to_csv(\"prodigy_results.csv\", index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {},
   "outputs": [],
   "source": [
    "## Grab Best PDBs\n",
    "for index, candidate in candidates.iterrows():\n",
    "    best_pdb_path = candidate['haddock_best_pdb_path']\n",
    "    shutil.copy(best_pdb_path, '../../docking/outputs/best_pdbs')"
   ]
  }
 ],
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