{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Drug Interactions Network Analysis\n", "### Part 1 - Data Exploraton\n", "#### Author: Kenneth Leung\n", "\n", "#### Data Sources: \n", "- https://snap.stanford.edu/biodata/datasets/10001/10001-ChCh-Miner.html\n", "- https://github.com/snap-stanford/miner-data/tree/master/drugbank" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "___\n", "### 1. Import dependencies" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [ { "data": { "text/html": [ "" ], "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "import pandas as pd\n", "import numpy as np\n", "import re\n", "import zipfile\n", "import json\n", "from pyvis.network import Network\n", "import networkx as nx\n", "\n", "from collections import Counter\n", "from itertools import combinations\n", "\n", "from IPython.core.display import display, HTML\n", "display(HTML(\"\"))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "___\n", "### 2. Data preparation" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [ { "data": { "application/javascript": [ "\n", " if (window._pyforest_update_imports_cell) { window._pyforest_update_imports_cell('import os'); }\n", " " ], "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "application/javascript": [ "\n", " if (window._pyforest_update_imports_cell) { window._pyforest_update_imports_cell('import os'); }\n", " " ], "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "text/plain": [ "['ChCh-Miner_durgbank-chem-chem.tsv',\n", " 'ChCh-Miner_durgbank-chem-chem.zip',\n", " 'ChChSe-Decagon_polypharmacy.csv',\n", " 'ChChSe-Decagon_polypharmacy.zip',\n", " 'ChSe-Decagon_monopharmacy.csv',\n", " 'ChSe-Decagon_monopharmacy.zip',\n", " 'CID_mapping.json',\n", " 'DB_mapping.json']" ] }, "execution_count": 4, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# Unzip all tar/zip files\n", "zip_files_list = [i for i in os.listdir('data') if i.endswith('.zip')]\n", "\n", "for file in zip_files_list:\n", " with zipfile.ZipFile(f'data/{file}', 'r') as zip_ref:\n", " zip_ref.extractall('data')\n", "\n", "os.listdir('data')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "#### Drug Interactions (Drugbank)" ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "{'DB00005': 'Etanercept',\n", " 'DB00006': 'Bivalirudin',\n", " 'DB00007': 'Leuprolide',\n", " 'DB00008': 'Peginterferon alfa-2a',\n", " 'DB00009': 'Alteplase',\n", " 'DB00012': 'Darbepoetin alfa',\n", " 'DB00013': 'Urokinase',\n", " 'DB00014': 'Goserelin',\n", " 'DB00015': 'Reteplase',\n", " 'DB00016': 'Erythropoietin',\n", " 'DB00017': 'Salmon calcitonin',\n", " 'DB00018': 'Interferon alfa-n3',\n", " 'DB00019': 'Pegfilgrastim',\n", " 'DB00020': 'Sargramostim',\n", " 'DB00021': 'Secretin human',\n", " 'DB00022': 'Peginterferon alfa-2b',\n", " 'DB00023': 'Asparaginase Escherichia coli',\n", " 'DB00026': 'Anakinra',\n", " 'DB00028': 'Human immunoglobulin G',\n", " 'DB00029': 'Anistreplase',\n", " 'DB00030': 'Insulin human',\n", " 'DB00031': 'Tenecteplase',\n", " 'DB00033': 'Interferon gamma-1b',\n", " 'DB00035': 'Desmopressin',\n", " 'DB00036': 'Coagulation factor VIIa Recombinant Human',\n", " 'DB00039': 'Palifermin',\n", " 'DB00040': 'Glucagon',\n", " 'DB00041': 'Aldesleukin',\n", " 'DB00042': 'Botulinum toxin type B',\n", " 'DB00043': 'Omalizumab',\n", " 'DB00046': 'Insulin lispro',\n", " 'DB00047': 'Insulin glargine',\n", " 'DB00048': 'Collagenase clostridium histolyticum',\n", " 'DB00050': 'Cetrorelix',\n", " 'DB00051': 'Adalimumab',\n", " 'DB00052': 'Somatotropin',\n", " 'DB00054': 'Abciximab',\n", " 'DB00056': 'Gemtuzumab ozogamicin',\n", " 'DB00059': 'Pegaspargase',\n", " 'DB00060': 'Interferon beta-1a',\n", " 'DB00061': 'Pegademase',\n", " 'DB00063': 'Eptifibatide',\n", " 'DB00065': 'Infliximab',\n", " 'DB00068': 'Interferon beta-1b',\n", " 'DB00069': 'Interferon alfacon-1',\n", " 'DB00070': 'Hyaluronidase (ovine)',\n", " 'DB00072': 'Trastuzumab',\n", " 'DB00073': 'Rituximab',\n", " 'DB00074': 'Basiliximab',\n", " 'DB00078': 'Ibritumomab tiuxetan',\n", " 'DB00080': 'Daptomycin',\n", " 'DB00081': 'Tositumomab',\n", " 'DB00082': 'Pegvisomant',\n", " 'DB00083': 'Botulinum toxin type A',\n", " 'DB00085': 'Pancrelipase',\n", " 'DB00086': 'Streptokinase',\n", " 'DB00087': 'Alemtuzumab',\n", " 'DB00089': 'Capromab pendetide',\n", " 'DB00091': 'Cyclosporine',\n", " 'DB00098': 'Antithymocyte immunoglobulin (rabbit)',\n", " 'DB00099': 'Filgrastim',\n", " 'DB00100': 'Coagulation Factor IX (Recombinant)',\n", " 'DB00103': 'Agalsidase beta',\n", " 'DB00104': 'Octreotide',\n", " 'DB00105': 'Interferon alfa-2b',\n", " 'DB00107': 'Oxytocin',\n", " 'DB00108': 'Natalizumab',\n", " 'DB00109': 'Enfuvirtide',\n", " 'DB00110': 'Palivizumab',\n", " 'DB00112': 'Bevacizumab',\n", " 'DB00115': 'Vitamin B12',\n", " 'DB00120': 'Phenylalanine',\n", " 'DB00121': 'Biotin',\n", " 'DB00122': 'Choline',\n", " 'DB00126': 'Vitamin C',\n", " 'DB00130': 'L-Glutamine',\n", " 'DB00136': 'Calcitriol',\n", " 'DB00140': 'Riboflavin',\n", " 'DB00146': 'Calcifediol',\n", " 'DB00150': 'Tryptophan',\n", " 'DB00153': 'Ergocalciferol',\n", " 'DB00158': 'Folic acid',\n", " 'DB00159': 'Icosapent',\n", " 'DB00162': 'Vitamin A',\n", " 'DB00163': 'Vitamin E',\n", " 'DB00165': 'Pyridoxine',\n", " 'DB00166': 'Lipoic acid',\n", " 'DB00169': 'Vitamin D3',\n", " 'DB00170': 'Menadione',\n", " 'DB00173': 'Adenine',\n", " 'DB00175': 'Pravastatin',\n", " 'DB00176': 'Fluvoxamine',\n", " 'DB00177': 'Valsartan',\n", " 'DB00178': 'Ramipril',\n", " 'DB00180': 'Flunisolide',\n", " 'DB00181': 'Baclofen',\n", " 'DB00182': 'Amphetamine',\n", " 'DB00184': 'Nicotine',\n", " 'DB00185': 'Cevimeline',\n", " 'DB00186': 'Lorazepam',\n", " 'DB00187': 'Esmolol',\n", " 'DB00188': 'Bortezomib',\n", " 'DB00190': 'Carbidopa',\n", " 'DB00191': 'Phentermine',\n", " 'DB00193': 'Tramadol',\n", " 'DB00195': 'Betaxolol',\n", " 'DB00196': 'Fluconazole',\n", " 'DB00197': 'Troglitazone',\n", " 'DB00198': 'Oseltamivir',\n", " 'DB00199': 'Erythromycin',\n", " 'DB00200': 'Hydroxocobalamin',\n", " 'DB00201': 'Caffeine',\n", " 'DB00202': 'Succinylcholine',\n", " 'DB00203': 'Sildenafil',\n", " 'DB00204': 'Dofetilide',\n", " 'DB00205': 'Pyrimethamine',\n", " 'DB00206': 'Reserpine',\n", " 'DB00207': 'Azithromycin',\n", " 'DB00208': 'Ticlopidine',\n", " 'DB00209': 'Trospium',\n", " 'DB00210': 'Adapalene',\n", " 'DB00211': 'Midodrine',\n", " 'DB00213': 'Pantoprazole',\n", " 'DB00214': 'Torasemide',\n", " 'DB00215': 'Citalopram',\n", " 'DB00216': 'Eletriptan',\n", " 'DB00218': 'Moxifloxacin',\n", " 'DB00220': 'Nelfinavir',\n", " 'DB00222': 'Glimepiride',\n", " 'DB00223': 'Diflorasone',\n", " 'DB00224': 'Indinavir',\n", " 'DB00227': 'Lovastatin',\n", " 'DB00229': 'Cefotiam',\n", " 'DB00230': 'Pregabalin',\n", " 'DB00231': 'Temazepam',\n", " 'DB00232': 'Methyclothiazide',\n", " 'DB00233': 'Aminosalicylic acid',\n", " 'DB00234': 'Reboxetine',\n", " 'DB00235': 'Milrinone',\n", " 'DB00237': 'Butabarbital',\n", " 'DB00238': 'Nevirapine',\n", " 'DB00240': 'Alclometasone',\n", " 'DB00241': 'Butalbital',\n", " 'DB00242': 'Cladribine',\n", " 'DB00243': 'Ranolazine',\n", " 'DB00244': 'Mesalazine',\n", " 'DB00245': 'Benzatropine',\n", " 'DB00246': 'Ziprasidone',\n", " 'DB00248': 'Cabergoline',\n", " 'DB00250': 'Dapsone',\n", " 'DB00251': 'Terconazole',\n", " 'DB00252': 'Phenytoin',\n", " 'DB00254': 'Doxycycline',\n", " 'DB00255': 'Diethylstilbestrol',\n", " 'DB00257': 'Clotrimazole',\n", " 'DB00258': 'Calcium acetate',\n", " 'DB00259': 'Sulfanilamide',\n", " 'DB00260': 'Cycloserine',\n", " 'DB00261': 'Anagrelide',\n", " 'DB00262': 'Carmustine',\n", " 'DB00263': 'Sulfisoxazole',\n", " 'DB00264': 'Metoprolol',\n", " 'DB00266': 'Dicoumarol',\n", " 'DB00267': 'Cefmenoxime',\n", " 'DB00268': 'Ropinirole',\n", " 'DB00269': 'Chlorotrianisene',\n", " 'DB00270': 'Isradipine',\n", " 'DB00271': 'Diatrizoate',\n", " 'DB00273': 'Topiramate',\n", " 'DB00274': 'Cefmetazole',\n", " 'DB00275': 'Olmesartan',\n", " 'DB00276': 'Amsacrine',\n", " 'DB00277': 'Theophylline',\n", " 'DB00278': 'Argatroban',\n", " 'DB00279': 'Liothyronine',\n", " 'DB00280': 'Disopyramide',\n", " 'DB00281': 'Lidocaine',\n", " 'DB00282': 'Pamidronic acid',\n", " 'DB00283': 'Clemastine',\n", " 'DB00284': 'Acarbose',\n", " 'DB00285': 'Venlafaxine',\n", " 'DB00287': 'Travoprost',\n", " 'DB00288': 'Amcinonide',\n", " 'DB00289': 'Atomoxetine',\n", " 'DB00290': 'Bleomycin',\n", " 'DB00291': 'Chlorambucil',\n", " 'DB00293': 'Raltitrexed',\n", " 'DB00294': 'Etonogestrel',\n", " 'DB00295': 'Morphine',\n", " 'DB00296': 'Ropivacaine',\n", " 'DB00297': 'Bupivacaine',\n", " 'DB00300': 'Tenofovir disoproxil',\n", " 'DB00301': 'Flucloxacillin',\n", " 'DB00302': 'Tranexamic acid',\n", " 'DB00303': 'Ertapenem',\n", " 'DB00304': 'Desogestrel',\n", " 'DB00305': 'Mitomycin',\n", " 'DB00307': 'Bexarotene',\n", " 'DB00308': 'Ibutilide',\n", " 'DB00309': 'Vindesine',\n", " 'DB00310': 'Chlorthalidone',\n", " 'DB00311': 'Ethoxzolamide',\n", " 'DB00312': 'Pentobarbital',\n", " 'DB00313': 'Valproic acid',\n", " 'DB00314': 'Capreomycin',\n", " 'DB00315': 'Zolmitriptan',\n", " 'DB00316': 'Acetaminophen',\n", " 'DB00317': 'Gefitinib',\n", " 'DB00318': 'Codeine',\n", " 'DB00319': 'Piperacillin',\n", " 'DB00320': 'Dihydroergotamine',\n", " 'DB00321': 'Amitriptyline',\n", " 'DB00322': 'Floxuridine',\n", " 'DB00323': 'Tolcapone',\n", " 'DB00324': 'Fluorometholone',\n", " 'DB00325': 'Nitroprusside',\n", " 'DB00327': 'Hydromorphone',\n", " 'DB00328': 'Indomethacin',\n", " 'DB00330': 'Ethambutol',\n", " 'DB00331': 'Metformin',\n", " 'DB00332': 'Ipratropium',\n", " 'DB00333': 'Methadone',\n", " 'DB00334': 'Olanzapine',\n", " 'DB00335': 'Atenolol',\n", " 'DB00337': 'Pimecrolimus',\n", " 'DB00338': 'Omeprazole',\n", " 'DB00339': 'Pyrazinamide',\n", " 'DB00341': 'Cetirizine',\n", " 'DB00342': 'Terfenadine',\n", " 'DB00343': 'Diltiazem',\n", " 'DB00344': 'Protriptyline',\n", " 'DB00345': 'Aminohippuric acid',\n", " 'DB00346': 'Alfuzosin',\n", " 'DB00347': 'Trimethadione',\n", " 'DB00349': 'Clobazam',\n", " 'DB00350': 'Minoxidil',\n", " 'DB00351': 'Megestrol acetate',\n", " 'DB00352': 'Tioguanine',\n", " 'DB00353': 'Methylergometrine',\n", " 'DB00355': 'Aztreonam',\n", " 'DB00356': 'Chlorzoxazone',\n", " 'DB00357': 'Aminoglutethimide',\n", " 'DB00358': 'Mefloquine',\n", " 'DB00359': 'Sulfadiazine',\n", " 'DB00360': 'Sapropterin',\n", " 'DB00361': 'Vinorelbine',\n", " 'DB00363': 'Clozapine',\n", " 'DB00364': 'Sucralfate',\n", " 'DB00366': 'Doxylamine',\n", " 'DB00367': 'Levonorgestrel',\n", " 'DB00368': 'Norepinephrine',\n", " 'DB00369': 'Cidofovir',\n", " 'DB00370': 'Mirtazapine',\n", " 'DB00371': 'Meprobamate',\n", " 'DB00373': 'Timolol',\n", " 'DB00374': 'Treprostinil',\n", " 'DB00375': 'Colestipol',\n", " 'DB00376': 'Trihexyphenidyl',\n", " 'DB00377': 'Palonosetron',\n", " 'DB00378': 'Dydrogesterone',\n", " 'DB00379': 'Mexiletine',\n", " 'DB00380': 'Dexrazoxane',\n", " 'DB00381': 'Amlodipine',\n", " 'DB00382': 'Tacrine',\n", " 'DB00384': 'Triamterene',\n", " 'DB00387': 'Procyclidine',\n", " 'DB00388': 'Phenylephrine',\n", " 'DB00389': 'Carbimazole',\n", " 'DB00390': 'Digoxin',\n", " 'DB00391': 'Sulpiride',\n", " 'DB00392': 'Profenamine',\n", " 'DB00393': 'Nimodipine',\n", " 'DB00394': 'Beclomethasone dipropionate',\n", " 'DB00395': 'Carisoprodol',\n", " 'DB00396': 'Progesterone',\n", " 'DB00397': 'Phenylpropanolamine',\n", " 'DB00398': 'Sorafenib',\n", " 'DB00399': 'Zoledronic acid',\n", " 'DB00400': 'Griseofulvin',\n", " 'DB00401': 'Nisoldipine',\n", " 'DB00402': 'Eszopiclone',\n", " 'DB00404': 'Alprazolam',\n", " 'DB00405': 'Dexbrompheniramine',\n", " 'DB00406': 'Gentian Violet',\n", " 'DB00407': 'Ardeparin',\n", " 'DB00408': 'Loxapine',\n", " 'DB00409': 'Remoxipride',\n", " 'DB00410': 'Mupirocin',\n", " 'DB00411': 'Carbachol',\n", " 'DB00412': 'Rosiglitazone',\n", " 'DB00413': 'Pramipexole',\n", " 'DB00414': 'Acetohexamide',\n", " 'DB00415': 'Ampicillin',\n", " 'DB00417': 'Phenoxymethylpenicillin',\n", " 'DB00418': 'Secobarbital',\n", " 'DB00420': 'Promazine',\n", " 'DB00421': 'Spironolactone',\n", " 'DB00422': 'Methylphenidate',\n", " 'DB00423': 'Methocarbamol',\n", " 'DB00424': 'Hyoscyamine',\n", " 'DB00425': 'Zolpidem',\n", " 'DB00427': 'Triprolidine',\n", " 'DB00428': 'Streptozocin',\n", " 'DB00429': 'Carboprost tromethamine',\n", " 'DB00430': 'Cefpiramide',\n", " 'DB00433': 'Prochlorperazine',\n", " 'DB00434': 'Cyproheptadine',\n", " 'DB00435': 'Nitric Oxide',\n", " 'DB00436': 'Bendroflumethiazide',\n", " 'DB00437': 'Allopurinol',\n", " 'DB00438': 'Ceftazidime',\n", " 'DB00440': 'Trimethoprim',\n", " 'DB00441': 'Gemcitabine',\n", " 'DB00442': 'Entecavir',\n", " 'DB00443': 'Betamethasone',\n", " 'DB00444': 'Teniposide',\n", " 'DB00445': 'Epirubicin',\n", " 'DB00446': 'Chloramphenicol',\n", " 'DB00448': 'Lansoprazole',\n", " 'DB00449': 'Dipivefrin',\n", " 'DB00450': 'Droperidol',\n", " 'DB00451': 'Levothyroxine',\n", " 'DB00452': 'Framycetin',\n", " 'DB00454': 'Meperidine',\n", " 'DB00455': 'Loratadine',\n", " 'DB00456': 'Cefalotin',\n", " 'DB00457': 'Prazosin',\n", " 'DB00458': 'Imipramine',\n", " 'DB00459': 'Acitretin',\n", " 'DB00460': 'Verteporfin',\n", " 'DB00461': 'Nabumetone',\n", " 'DB00465': 'Ketorolac',\n", " 'DB00468': 'Quinine',\n", " 'DB00470': 'Dronabinol',\n", " 'DB00471': 'Montelukast',\n", " 'DB00472': 'Fluoxetine',\n", " 'DB00474': 'Methohexital',\n", " 'DB00475': 'Chlordiazepoxide',\n", " 'DB00476': 'Duloxetine',\n", " 'DB00477': 'Chlorpromazine',\n", " 'DB00478': 'Rimantadine',\n", " 'DB00479': 'Amikacin',\n", " 'DB00480': 'Lenalidomide',\n", " 'DB00481': 'Raloxifene',\n", " 'DB00482': 'Celecoxib',\n", " 'DB00484': 'Brimonidine',\n", " 'DB00485': 'Dicloxacillin',\n", " 'DB00486': 'Nabilone',\n", " 'DB00488': 'Altretamine',\n", " 'DB00489': 'Sotalol',\n", " 'DB00490': 'Buspirone',\n", " 'DB00491': 'Miglitol',\n", " 'DB00492': 'Fosinopril',\n", " 'DB00493': 'Cefotaxime',\n", " 'DB00494': 'Entacapone',\n", " 'DB00495': 'Zidovudine',\n", " 'DB00496': 'Darifenacin',\n", " 'DB00497': 'Oxycodone',\n", " 'DB00498': 'Phenindione',\n", " 'DB00499': 'Flutamide',\n", " 'DB00500': 'Tolmetin',\n", " 'DB00501': 'Cimetidine',\n", " 'DB00502': 'Haloperidol',\n", " 'DB00503': 'Ritonavir',\n", " 'DB00508': 'Triflupromazine',\n", " 'DB00512': 'Vancomycin',\n", " 'DB00513': 'Aminocaproic acid',\n", " 'DB00514': 'Dextromethorphan',\n", " 'DB00515': 'Cisplatin',\n", " 'DB00518': 'Albendazole',\n", " 'DB00519': 'Trandolapril',\n", " 'DB00520': 'Caspofungin',\n", " 'DB00521': 'Carteolol',\n", " 'DB00523': 'Alitretinoin',\n", " 'DB00524': 'Metolazone',\n", " 'DB00526': 'Oxaliplatin',\n", " 'DB00528': 'Lercanidipine',\n", " 'DB00529': 'Foscarnet',\n", " 'DB00530': 'Erlotinib',\n", " 'DB00531': 'Cyclophosphamide',\n", " 'DB00532': 'Mephenytoin',\n", " 'DB00535': 'Cefdinir',\n", " 'DB00536': 'Guanidine',\n", " 'DB00537': 'Ciprofloxacin',\n", " 'DB00539': 'Toremifene',\n", " 'DB00540': 'Nortriptyline',\n", " 'DB00541': 'Vincristine',\n", " 'DB00542': 'Benazepril',\n", " 'DB00543': 'Amoxapine',\n", " 'DB00544': 'Fluorouracil',\n", " 'DB00545': 'Pyridostigmine',\n", " 'DB00547': 'Desoximetasone',\n", " 'DB00549': 'Zafirlukast',\n", " 'DB00550': 'Propylthiouracil',\n", " 'DB00551': 'Acetohydroxamic acid',\n", " 'DB00552': 'Pentostatin',\n", " 'DB00553': 'Methoxsalen',\n", " 'DB00554': 'Piroxicam',\n", " 'DB00555': 'Lamotrigine',\n", " 'DB00556': 'Perflutren',\n", " 'DB00557': 'Hydroxyzine',\n", " 'DB00559': 'Bosentan',\n", " 'DB00560': 'Tigecycline',\n", " 'DB00561': 'Doxapram',\n", " 'DB00563': 'Methotrexate',\n", " 'DB00564': 'Carbamazepine',\n", " 'DB00565': 'Cisatracurium',\n", " 'DB00567': 'Cephalexin',\n", " 'DB00569': 'Fondaparinux',\n", " 'DB00570': 'Vinblastine',\n", " 'DB00571': 'Propranolol',\n", " 'DB00572': 'Atropine',\n", " 'DB00573': 'Fenoprofen',\n", " 'DB00575': 'Clonidine',\n", " 'DB00577': 'Valaciclovir',\n", " 'DB00578': 'Carbenicillin',\n", " 'DB00581': 'Lactulose',\n", " 'DB00582': 'Voriconazole',\n", " 'DB00583': 'Levocarnitine',\n", " 'DB00584': 'Enalapril',\n", " 'DB00585': 'Nizatidine',\n", " 'DB00586': 'Diclofenac',\n", " 'DB00588': 'Fluticasone propionate',\n", " 'DB00590': 'Doxazosin',\n", " 'DB00591': 'Fluocinolone acetonide',\n", " 'DB00593': 'Ethosuximide',\n", " 'DB00594': 'Amiloride',\n", " 'DB00595': 'Oxytetracycline',\n", " 'DB00596': 'Ulobetasol',\n", " 'DB00598': 'Labetalol',\n", " 'DB00599': 'Thiopental',\n", " 'DB00601': 'Linezolid',\n", " 'DB00602': 'Ivermectin',\n", " 'DB00603': 'Medroxyprogesterone acetate',\n", " 'DB00604': 'Cisapride',\n", " 'DB00605': 'Sulindac',\n", " 'DB00606': 'Cyclothiazide',\n", " 'DB00607': 'Nafcillin',\n", " 'DB00608': 'Chloroquine',\n", " 'DB00609': 'Ethionamide',\n", " 'DB00610': 'Metaraminol',\n", " 'DB00611': 'Butorphanol',\n", " 'DB00612': 'Bisoprolol',\n", " 'DB00613': 'Amodiaquine',\n", " 'DB00615': 'Rifabutin',\n", " 'DB00618': 'Demeclocycline',\n", " 'DB00619': 'Imatinib',\n", " 'DB00620': 'Triamcinolone',\n", " 'DB00621': 'Oxandrolone',\n", " 'DB00622': 'Nicardipine',\n", " 'DB00623': 'Fluphenazine',\n", " 'DB00624': 'Testosterone',\n", " 'DB00625': 'Efavirenz',\n", " 'DB00626': 'Bacitracin',\n", " 'DB00627': 'Niacin',\n", " 'DB00628': 'Clorazepic acid',\n", " 'DB00630': 'Alendronic acid',\n", " 'DB00631': 'Clofarabine',\n", " 'DB00633': 'Dexmedetomidine',\n", " 'DB00634': 'Sulfacetamide',\n", " 'DB00635': 'Prednisone',\n", " 'DB00637': 'Astemizole',\n", " 'DB00639': 'Butoconazole',\n", " 'DB00640': 'Adenosine',\n", " 'DB00641': 'Simvastatin',\n", " 'DB00642': 'Pemetrexed',\n", " 'DB00643': 'Mebendazole',\n", " 'DB00648': 'Mitotane',\n", " 'DB00649': 'Stavudine',\n", " 'DB00650': 'Leucovorin',\n", " 'DB00651': 'Dyphylline',\n", " 'DB00652': 'Pentazocine',\n", " 'DB00653': 'Magnesium sulfate',\n", " 'DB00654': 'Latanoprost',\n", " 'DB00656': 'Trazodone',\n", " 'DB00657': 'Mecamylamine',\n", " 'DB00658': 'Sevelamer',\n", " 'DB00660': 'Metaxalone',\n", " 'DB00661': 'Verapamil',\n", " 'DB00662': 'Trimethobenzamide',\n", " 'DB00665': 'Nilutamide',\n", " 'DB00666': 'Nafarelin',\n", " 'DB00668': 'Epinephrine',\n", " 'DB00669': 'Sumatriptan',\n", " 'DB00671': 'Cefixime',\n", " 'DB00672': 'Chlorpropamide',\n", " 'DB00673': 'Aprepitant',\n", " 'DB00674': 'Galantamine',\n", " 'DB00675': 'Tamoxifen',\n", " 'DB00677': 'Isoflurophate',\n", " 'DB00678': 'Losartan',\n", " 'DB00679': 'Thioridazine',\n", " 'DB00681': 'Amphotericin B',\n", " 'DB00682': 'Warfarin',\n", " 'DB00683': 'Midazolam',\n", " 'DB00684': 'Tobramycin',\n", " 'DB00686': 'Pentosan polysulfate',\n", " 'DB00687': 'Fludrocortisone',\n", " 'DB00688': 'Mycophenolate mofetil',\n", " 'DB00689': 'Cephaloglycin',\n", " 'DB00690': 'Flurazepam',\n", " 'DB00691': 'Moexipril',\n", " 'DB00692': 'Phentolamine',\n", " 'DB00694': 'Daunorubicin',\n", " 'DB00695': 'Furosemide',\n", " 'DB00696': 'Ergotamine',\n", " 'DB00697': 'Tizanidine',\n", " 'DB00698': 'Nitrofurantoin',\n", " 'DB00700': 'Eplerenone',\n", " 'DB00703': 'Methazolamide',\n", " 'DB00704': 'Naltrexone',\n", " 'DB00705': 'Delavirdine',\n", " 'DB00706': 'Tamsulosin',\n", " 'DB00707': 'Porfimer sodium',\n", " 'DB00708': 'Sufentanil',\n", " 'DB00709': 'Lamivudine',\n", " 'DB00710': 'Ibandronate',\n", " 'DB00712': 'Flurbiprofen',\n", " 'DB00713': 'Oxacillin',\n", " 'DB00714': 'Apomorphine',\n", " 'DB00715': 'Paroxetine',\n", " 'DB00717': 'Norethisterone',\n", " 'DB00718': 'Adefovir dipivoxil',\n", " 'DB00720': 'Clodronic acid',\n", " 'DB00721': 'Procaine',\n", " 'DB00722': 'Lisinopril',\n", " 'DB00723': 'Methoxamine',\n", " 'DB00724': 'Imiquimod',\n", " 'DB00726': 'Trimipramine',\n", " 'DB00727': 'Nitroglycerin',\n", " 'DB00728': 'Rocuronium',\n", " 'DB00730': 'Thiabendazole',\n", " 'DB00731': 'Nateglinide',\n", " 'DB00732': 'Atracurium besylate',\n", " 'DB00734': 'Risperidone',\n", " 'DB00736': 'Esomeprazole',\n", " 'DB00737': 'Meclizine',\n", " 'DB00738': 'Pentamidine',\n", " 'DB00739': 'Hetacillin',\n", " 'DB00740': 'Riluzole',\n", " 'DB00741': 'Hydrocortisone',\n", " 'DB00742': 'Mannitol',\n", " 'DB00743': 'Gadobenic acid',\n", " 'DB00744': 'Zileuton',\n", " 'DB00745': 'Modafinil',\n", " 'DB00746': 'Deferoxamine',\n", " 'DB00747': 'Scopolamine',\n", " 'DB00748': 'Carbinoxamine',\n", " 'DB00749': 'Etodolac',\n", " 'DB00750': 'Prilocaine',\n", " 'DB00752': 'Tranylcypromine',\n", " 'DB00753': 'Isoflurane',\n", " 'DB00754': 'Ethotoin',\n", " 'DB00755': 'Tretinoin',\n", " 'DB00756': 'Hexachlorophene',\n", " 'DB00757': 'Dolasetron',\n", " 'DB00758': 'Clopidogrel',\n", " 'DB00759': 'Tetracycline',\n", " 'DB00760': 'Meropenem',\n", " 'DB00761': 'Potassium chloride',\n", " 'DB00762': 'Irinotecan',\n", " 'DB00763': 'Methimazole',\n", " 'DB00764': 'Mometasone',\n", " 'DB00765': 'Metyrosine',\n", " 'DB00766': 'Clavulanic acid',\n", " 'DB00767': 'Benzquinamide',\n", " 'DB00768': 'Olopatadine',\n", " 'DB00769': 'Hydrocortamate',\n", " 'DB00770': 'Alprostadil',\n", " 'DB00771': 'Clidinium',\n", " 'DB00773': 'Etoposide',\n", " 'DB00774': 'Hydroflumethiazide',\n", " 'DB00775': 'Tirofiban',\n", " 'DB00776': 'Oxcarbazepine',\n", " 'DB00779': 'Nalidixic acid',\n", " 'DB00780': 'Phenelzine',\n", " 'DB00781': 'Polymyxin B',\n", " 'DB00782': 'Propantheline',\n", " 'DB00783': 'Estradiol',\n", " 'DB00784': 'Mefenamic acid',\n", " 'DB00787': 'Acyclovir',\n", " 'DB00788': 'Naproxen',\n", " 'DB00790': 'Perindopril',\n", " 'DB00794': 'Primidone',\n", " 'DB00795': 'Sulfasalazine',\n", " 'DB00796': 'Candesartan cilexetil',\n", " 'DB00798': 'Gentamicin',\n", " 'DB00801': 'Halazepam',\n", " 'DB00802': 'Alfentanil',\n", " 'DB00803': 'Colistin',\n", " 'DB00804': 'Dicyclomine',\n", " 'DB00806': 'Pentoxifylline',\n", " 'DB00808': 'Indapamide',\n", " 'DB00811': 'Ribavirin',\n", " 'DB00813': 'Fentanyl',\n", " 'DB00814': 'Meloxicam',\n", " 'DB00816': 'Orciprenaline',\n", " 'DB00818': 'Propofol',\n", " 'DB00819': 'Acetazolamide',\n", " 'DB00820': 'Tadalafil',\n", " 'DB00821': 'Carprofen',\n", " 'DB00822': 'Disulfiram',\n", " 'DB00823': 'Ethynodiol diacetate',\n", " 'DB00828': 'Fosfomycin',\n", " 'DB00829': 'Diazepam',\n", " 'DB00830': 'Phenmetrazine',\n", " 'DB00831': 'Trifluoperazine',\n", " 'DB00832': 'Phensuximide',\n", " 'DB00833': 'Cefaclor',\n", " 'DB00834': 'Mifepristone',\n", " 'DB00835': 'Brompheniramine',\n", " 'DB00836': 'Loperamide',\n", " 'DB00837': 'Progabide',\n", " 'DB00838': 'Clocortolone',\n", " 'DB00839': 'Tolazamide',\n", " 'DB00841': 'Dobutamine',\n", " 'DB00842': 'Oxazepam',\n", " 'DB00843': 'Donepezil',\n", " 'DB00844': 'Nalbuphine',\n", " 'DB00846': 'Flurandrenolide',\n", " 'DB00847': 'Cysteamine',\n", " 'DB00849': 'Methylphenobarbital',\n", " 'DB00850': 'Perphenazine',\n", " 'DB00851': 'Dacarbazine',\n", " 'DB00852': 'Pseudoephedrine',\n", " 'DB00853': 'Temozolomide',\n", " 'DB00854': 'Levorphanol',\n", " 'DB00855': 'Aminolevulinic acid',\n", " 'DB00857': 'Terbinafine',\n", " 'DB00859': 'Penicillamine',\n", " 'DB00860': 'Prednisolone',\n", " 'DB00861': 'Diflunisal',\n", " 'DB00862': 'Vardenafil',\n", " 'DB00863': 'Ranitidine',\n", " 'DB00864': 'Tacrolimus',\n", " 'DB00865': 'Benzphetamine',\n", " 'DB00867': 'Ritodrine',\n", " 'DB00869': 'Dorzolamide',\n", " 'DB00871': 'Terbutaline',\n", " 'DB00872': 'Conivaptan',\n", " 'DB00873': 'Loteprednol',\n", " 'DB00875': 'Flupentixol',\n", " 'DB00876': 'Eprosartan',\n", " 'DB00877': 'Sirolimus',\n", " 'DB00879': 'Emtricitabine',\n", " 'DB00880': 'Chlorothiazide',\n", " 'DB00881': 'Quinapril',\n", " 'DB00882': 'Clomifene',\n", " 'DB00883': 'Isosorbide dinitrate',\n", " 'DB00884': 'Risedronic acid',\n", " 'DB00887': 'Bumetanide',\n", " 'DB00888': 'Mechlorethamine',\n", " 'DB00889': 'Granisetron',\n", " 'DB00891': 'Sulfapyridine',\n", " 'DB00893': 'Iron Dextran',\n", " 'DB00895': 'Benzylpenicilloyl polylysine',\n", " 'DB00896': 'Rimexolone',\n", " 'DB00897': 'Triazolam',\n", " 'DB00898': 'Ethanol',\n", " 'DB00899': 'Remifentanil',\n", " 'DB00900': 'Didanosine',\n", " 'DB00903': 'Etacrynic acid',\n", " 'DB00904': 'Ondansetron',\n", " 'DB00905': 'Bimatoprost',\n", " 'DB00906': 'Tiagabine',\n", " 'DB00907': 'Cocaine',\n", " 'DB00908': 'Quinidine',\n", " 'DB00909': 'Zonisamide',\n", " 'DB00910': 'Paricalcitol',\n", " 'DB00911': 'Tinidazole',\n", " 'DB00912': 'Repaglinide',\n", " 'DB00915': 'Amantadine',\n", " 'DB00916': 'Metronidazole',\n", " 'DB00917': 'Dinoprostone',\n", " 'DB00918': 'Almotriptan',\n", " 'DB00919': 'Spectinomycin',\n", " 'DB00921': 'Buprenorphine',\n", " 'DB00923': 'Ceforanide',\n", " 'DB00924': 'Cyclobenzaprine',\n", " 'DB00925': 'Phenoxybenzamine',\n", " 'DB00927': 'Famotidine',\n", " 'DB00928': 'Azacitidine',\n", " 'DB00929': 'Misoprostol',\n", " 'DB00930': 'Colesevelam',\n", " 'DB00932': 'Tipranavir',\n", " 'DB00933': 'Mesoridazine',\n", " 'DB00934': 'Maprotiline',\n", " 'DB00935': 'Oxymetazoline',\n", " 'DB00937': 'Diethylpropion',\n", " 'DB00938': 'Salmeterol',\n", " 'DB00945': 'Aspirin',\n", " 'DB00946': 'Phenprocoumon',\n", " 'DB00948': 'Mezlocillin',\n", " 'DB00949': 'Felbamate',\n", " 'DB00950': 'Fexofenadine',\n", " 'DB00951': 'Isoniazid',\n", " 'DB00952': 'Naratriptan',\n", " 'DB00953': 'Rizatriptan',\n", " 'DB00955': 'Netilmicin',\n", " 'DB00956': 'Hydrocodone',\n", " 'DB00957': 'Norgestimate',\n", " 'DB00958': 'Carboplatin',\n", " 'DB00959': 'Methylprednisolone',\n", " 'DB00960': 'Pindolol',\n", " 'DB00961': 'Mepivacaine',\n", " 'DB00962': 'Zaleplon',\n", " 'DB00963': 'Bromfenac',\n", " 'DB00964': 'Apraclonidine',\n", " 'DB00965': 'Ethiodized oil',\n", " 'DB00966': 'Telmisartan',\n", " 'DB00967': 'Desloratadine',\n", " 'DB00968': 'Methyldopa',\n", " 'DB00969': 'Alosetron',\n", " 'DB00970': 'Dactinomycin',\n", " 'DB00972': 'Azelastine',\n", " 'DB00973': 'Ezetimibe',\n", " 'DB00974': 'Edetic acid',\n", " 'DB00975': 'Dipyridamole',\n", " 'DB00976': 'Telithromycin',\n", " 'DB00977': 'Ethinylestradiol',\n", " 'DB00979': 'Cyclopentolate',\n", " 'DB00980': 'Ramelteon',\n", " 'DB00981': 'Physostigmine',\n", " 'DB00982': 'Isotretinoin',\n", " 'DB00983': 'Formoterol',\n", " 'DB00984': 'Nandrolone phenpropionate',\n", " 'DB00985': 'Dimenhydrinate',\n", " 'DB00986': 'Glycopyrronium',\n", " 'DB00987': 'Cytarabine',\n", " 'DB00988': 'Dopamine',\n", " 'DB00989': 'Rivastigmine',\n", " 'DB00990': 'Exemestane',\n", " 'DB00991': 'Oxaprozin',\n", " 'DB00993': 'Azathioprine',\n", " 'DB00994': 'Neomycin',\n", " 'DB00996': 'Gabapentin',\n", " 'DB00997': 'Doxorubicin',\n", " 'DB00998': 'Frovatriptan',\n", " 'DB00999': 'Hydrochlorothiazide',\n", " 'DB01000': 'Cyclacillin',\n", " 'DB01001': 'Salbutamol',\n", " 'DB01002': 'Levobupivacaine',\n", " 'DB01003': 'Cromoglicic acid',\n", " 'DB01004': 'Ganciclovir',\n", " 'DB01005': 'Hydroxyurea',\n", " 'DB01006': 'Letrozole',\n", " 'DB01007': 'Tioconazole',\n", " 'DB01008': 'Busulfan',\n", " 'DB01009': 'Ketoprofen',\n", " 'DB01010': 'Edrophonium',\n", " 'DB01011': 'Metyrapone',\n", " 'DB01012': 'Cinacalcet',\n", " 'DB01013': 'Clobetasol propionate',\n", " 'DB01014': 'Balsalazide',\n", " 'DB01015': 'Sulfamethoxazole',\n", " 'DB01016': 'Glyburide',\n", " 'DB01017': 'Minocycline',\n", " 'DB01018': 'Guanfacine',\n", " 'DB01019': 'Bethanechol',\n", " 'DB01020': 'Isosorbide mononitrate',\n", " 'DB01021': 'Trichlormethiazide',\n", " 'DB01022': 'Vitamin K1',\n", " 'DB01023': 'Felodipine',\n", " 'DB01024': 'Mycophenolic acid',\n", " 'DB01026': 'Ketoconazole',\n", " 'DB01029': 'Irbesartan',\n", " 'DB01030': 'Topotecan',\n", " 'DB01032': 'Probenecid',\n", " 'DB01033': 'Mercaptopurine',\n", " 'DB01035': 'Procainamide',\n", " 'DB01036': 'Tolterodine',\n", " 'DB01037': 'Selegiline',\n", " 'DB01038': 'Carphenazine',\n", " 'DB01039': 'Fenofibrate',\n", " 'DB01041': 'Thalidomide',\n", " 'DB01042': 'Melphalan',\n", " 'DB01043': 'Memantine',\n", " 'DB01045': 'Rifampicin',\n", " 'DB01046': 'Lubiprostone',\n", " 'DB01047': 'Fluocinonide',\n", " 'DB01048': 'Abacavir',\n", " 'DB01049': 'Ergoloid mesylate',\n", " 'DB01050': 'Ibuprofen',\n", " 'DB01053': 'Benzylpenicillin',\n", " 'DB01054': 'Nitrendipine',\n", " 'DB01057': 'Echothiophate',\n", " 'DB01058': 'Praziquantel',\n", " 'DB01059': 'Norfloxacin',\n", " 'DB01060': 'Amoxicillin',\n", " 'DB01061': 'Azlocillin',\n", " 'DB01062': 'Oxybutynin',\n", " 'DB01063': 'Acetophenazine',\n", " 'DB01064': 'Isoprenaline',\n", " 'DB01065': 'Melatonin',\n", " 'DB01066': 'Cefditoren',\n", " 'DB01067': 'Glipizide',\n", " 'DB01068': 'Clonazepam',\n", " 'DB01069': 'Promethazine',\n", " 'DB01070': 'Dihydrotachysterol',\n", " 'DB01071': 'Mequitazine',\n", " 'DB01072': 'Atazanavir',\n", " 'DB01073': 'Fludarabine',\n", " 'DB01074': 'Perhexiline',\n", " 'DB01075': 'Diphenhydramine',\n", " 'DB01076': 'Atorvastatin',\n", " 'DB01080': 'Vigabatrin',\n", " 'DB01081': 'Diphenoxylate',\n", " 'DB01082': 'Streptomycin',\n", " 'DB01083': 'Orlistat',\n", " 'DB01085': 'Pilocarpine',\n", " 'DB01086': 'Benzocaine',\n", " 'DB01087': 'Primaquine',\n", " 'DB01088': 'Iloprost',\n", " 'DB01093': 'Dimethyl sulfoxide',\n", " 'DB01095': 'Fluvastatin',\n", " 'DB01097': 'Leflunomide',\n", " 'DB01098': 'Rosuvastatin',\n", " 'DB01099': 'Flucytosine',\n", " 'DB01100': 'Pimozide',\n", " 'DB01101': 'Capecitabine',\n", " 'DB01103': 'Quinacrine',\n", " 'DB01104': 'Sertraline',\n", " 'DB01106': 'Levocabastine',\n", " 'DB01109': 'Heparin',\n", " 'DB01110': 'Miconazole',\n", " 'DB01111': 'Colistimethate',\n", " 'DB01112': 'Cefuroxime',\n", " 'DB01113': 'Papaverine',\n", " 'DB01114': 'Chlorpheniramine',\n", " 'DB01115': 'Nifedipine',\n", " 'DB01117': 'Atovaquone',\n", " 'DB01118': 'Amiodarone',\n", " 'DB01119': 'Diazoxide',\n", " 'DB01120': 'Gliclazide',\n", " 'DB01124': 'Tolbutamide',\n", " 'DB01126': 'Dutasteride',\n", " 'DB01127': 'Econazole',\n", " 'DB01128': 'Bicalutamide',\n", " 'DB01129': 'Rabeprazole',\n", " 'DB01130': 'Prednicarbate',\n", " 'DB01131': 'Proguanil',\n", " 'DB01132': 'Pioglitazone',\n", " 'DB01133': 'Tiludronic acid',\n", " 'DB01136': 'Carvedilol',\n", " 'DB01137': 'Levofloxacin',\n", " 'DB01138': 'Sulfinpyrazone',\n", " 'DB01139': 'Cefapirin',\n", " 'DB01140': 'Cefadroxil',\n", " 'DB01142': 'Doxepin',\n", " 'DB01143': 'Amifostine',\n", " 'DB01144': 'Diclofenamide',\n", " 'DB01145': 'Sulfoxone',\n", " 'DB01147': 'Cloxacillin',\n", " 'DB01148': 'Flavoxate',\n", " 'DB01149': 'Nefazodone',\n", " 'DB01150': 'Cefprozil',\n", " 'DB01151': 'Desipramine',\n", " 'DB01155': 'Gemifloxacin',\n", " 'DB01156': 'Bupropion',\n", " 'DB01158': 'Bretylium',\n", " 'DB01159': 'Halothane',\n", " 'DB01161': 'Chloroprocaine',\n", " 'DB01162': 'Terazosin',\n", " 'DB01163': 'Amdinocillin',\n", " 'DB01164': 'Calcium chloride',\n", " 'DB01165': 'Ofloxacin',\n", " 'DB01166': 'Cilostazol',\n", " 'DB01167': 'Itraconazole',\n", " 'DB01168': 'Procarbazine',\n", " 'DB01169': 'Arsenic trioxide',\n", " 'DB01171': 'Moclobemide',\n", " 'DB01172': 'Kanamycin',\n", " 'DB01173': 'Orphenadrine',\n", " 'DB01174': 'Phenobarbital',\n", " 'DB01175': 'Escitalopram',\n", " 'DB01176': 'Cyclizine',\n", " 'DB01177': 'Idarubicin',\n", " 'DB01178': 'Chlormezanone',\n", " 'DB01181': 'Ifosfamide',\n", " 'DB01182': 'Propafenone',\n", " 'DB01183': 'Naloxone',\n", " 'DB01184': 'Domperidone',\n", " 'DB01185': 'Fluoxymesterone',\n", " 'DB01189': 'Desflurane',\n", " 'DB01190': 'Clindamycin',\n", " 'DB01192': 'Oxymorphone',\n", " 'DB01193': 'Acebutolol',\n", " 'DB01194': 'Brinzolamide',\n", " 'DB01195': 'Flecainide',\n", " 'DB01196': 'Estramustine',\n", " 'DB01197': 'Captopril',\n", " 'DB01198': 'Zopiclone',\n", " 'DB01200': 'Bromocriptine',\n", " 'DB01201': 'Rifapentine',\n", " 'DB01202': 'Levetiracetam',\n", " 'DB01203': 'Nadolol',\n", " 'DB01204': 'Mitoxantrone',\n", " 'DB01205': 'Flumazenil',\n", " 'DB01206': 'Lomustine',\n", " 'DB01207': 'Ridogrel',\n", " 'DB01208': 'Sparfloxacin',\n", " 'DB01210': 'Levobunolol',\n", " 'DB01211': 'Clarithromycin',\n", " 'DB01212': 'Ceftriaxone',\n", " 'DB01214': 'Metipranolol',\n", " 'DB01215': 'Estazolam',\n", " 'DB01217': 'Anastrozole',\n", " 'DB01218': 'Halofantrine',\n", " 'DB01219': 'Dantrolene',\n", " 'DB01220': 'Rifaximin',\n", " 'DB01221': 'Ketamine',\n", " 'DB01222': 'Budesonide',\n", " 'DB01223': 'Aminophylline',\n", " 'DB01224': 'Quetiapine',\n", " 'DB01225': 'Enoxaparin',\n", " 'DB01229': 'Paclitaxel',\n", " 'DB01232': 'Saquinavir',\n", " 'DB01233': 'Metoclopramide',\n", " 'DB01234': 'Dexamethasone',\n", " 'DB01235': 'Levodopa',\n", " 'DB01236': 'Sevoflurane',\n", " 'DB01238': 'Aripiprazole',\n", " 'DB01239': 'Chlorprothixene',\n", " 'DB01240': 'Epoprostenol',\n", " 'DB01241': 'Gemfibrozil',\n", " 'DB01242': 'Clomipramine',\n", " 'DB01244': 'Bepridil',\n", " 'DB01247': 'Isocarboxazid',\n", " 'DB01248': 'Docetaxel',\n", " 'DB01249': 'Iodixanol',\n", " 'DB01250': 'Olsalazine',\n", " 'DB01251': 'Gliquidone',\n", " 'DB01253': 'Ergometrine',\n", " 'DB01254': 'Dasatinib',\n", " 'DB01255': 'Lisdexamfetamine',\n", " 'DB01256': 'Retapamulin',\n", " 'DB01257': 'Eculizumab',\n", " 'DB01259': 'Lapatinib',\n", " 'DB01260': 'Desonide',\n", " 'DB01261': 'Sitagliptin',\n", " 'DB01262': 'Decitabine',\n", " 'DB01263': 'Posaconazole',\n", " 'DB01264': 'Darunavir',\n", " 'DB01265': 'Telbivudine',\n", " 'DB01267': 'Paliperidone',\n", " 'DB01268': 'Sunitinib',\n", " 'DB01269': 'Panitumumab',\n", " 'DB01270': 'Ranibizumab',\n", " 'DB01273': 'Varenicline',\n", " 'DB01274': 'Arformoterol',\n", " 'DB01275': 'Hydralazine',\n", " 'DB01276': 'Exenatide',\n", " 'DB01277': 'Mecasermin',\n", " 'DB01278': 'Pramlintide',\n", " 'DB01280': 'Nelarabine',\n", " 'DB01281': 'Abatacept',\n", " 'DB01282': 'Carbetocin',\n", " 'DB01284': 'Tetracosactide',\n", " 'DB01285': 'Corticotropin',\n", " 'DB01288': 'Fenoterol',\n", " 'DB01291': 'Pirbuterol',\n", " 'DB01294': 'Bismuth subsalicylate',\n", " 'DB01296': 'Glucosamine',\n", " 'DB01298': 'Sulfacytine',\n", " 'DB01306': 'Insulin aspart',\n", " 'DB01307': 'Insulin detemir',\n", " 'DB01309': 'Insulin glulisine',\n", " 'DB01319': 'Fosamprenavir',\n", " 'DB01320': 'Fosphenytoin',\n", " 'DB01323': \"St. John's Wort\",\n", " 'DB01326': 'Cefamandole',\n", " 'DB01327': 'Cefazolin',\n", " 'DB01328': 'Cefonicid',\n", " 'DB01329': 'Cefoperazone',\n", " 'DB01330': 'Cefotetan',\n", " 'DB01331': 'Cefoxitin',\n", " 'DB01332': 'Ceftizoxime',\n", " 'DB01333': 'Cefradine',\n", " 'DB01337': 'Pancuronium',\n", " 'DB01339': 'Vecuronium',\n", " 'DB01340': 'Cilazapril',\n", " 'DB01344': 'Tolevamer',\n", " 'DB01351': 'Amobarbital',\n", " 'DB01353': 'Butobarbital',\n", " 'DB01354': 'Heptabarbital',\n", " 'DB01355': 'Hexobarbital',\n", " 'DB01356': 'Lithium cation',\n", " 'DB01357': 'Mestranol',\n", " 'DB01359': 'Penbutolol',\n", " 'DB01362': 'Iohexol',\n", " 'DB01363': 'Ephedra',\n", " 'DB01364': 'Ephedrine',\n", " 'DB01365': 'Mephentermine',\n", " 'DB01367': 'Rasagiline',\n", " 'DB01369': 'Quinupristin',\n", " 'DB01377': 'Magnesium oxide',\n", " 'DB01380': 'Cortisone acetate',\n", " 'DB01381': 'Ginkgo biloba',\n", " 'DB01390': 'Sodium bicarbonate',\n", " 'DB01392': 'Yohimbine',\n", " ...}" ] }, "execution_count": 5, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# Read DB mapping JSON\n", "with open('data/DB_mapping.json', 'r') as fp:\n", " db_mapping = json.load(fp)\n", " \n", "db_mapping" ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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drug_1_codedrug_1_namedrug_2_codedrug_2_name
0DB00862VardenafilDB00966Telmisartan
1DB00575ClonidineDB00806Pentoxifylline
2DB01242ClomipramineDB08893Mirabegron
3DB01151DesipramineDB08883Perampanel
4DB01235LevodopaDB01275Hydralazine
\n", "
" ], "text/plain": [ " drug_1_code drug_1_name drug_2_code drug_2_name\n", "0 DB00862 Vardenafil DB00966 Telmisartan\n", "1 DB00575 Clonidine DB00806 Pentoxifylline\n", "2 DB01242 Clomipramine DB08893 Mirabegron\n", "3 DB01151 Desipramine DB08883 Perampanel\n", "4 DB01235 Levodopa DB01275 Hydralazine" ] }, "execution_count": 6, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# Import raw drugbank dataset\n", "df_db_int = pd.read_csv(\"data/ChCh-Miner_durgbank-chem-chem.tsv\", sep='\\t', header=None)\n", "df_db_int.columns = ['drug_1_code', 'drug_2_code']\n", "\n", "# Perform code-name mapping\n", "df_db_int['drug_1_name'] = df_db_int['drug_1_code'].map(db_mapping)\n", "df_db_int['drug_2_name'] = df_db_int['drug_2_code'].map(db_mapping)\n", "\n", "new_cols = ['drug_1_code', 'drug_1_name', 'drug_2_code', 'drug_2_name']\n", "df_db_int = df_db_int[new_cols]\n", "df_db_int.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "#### 2(b) Polypharmacy side effects" ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "{'CID000002173': '6-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate',\n", " 'CID000005206': 'Sevoflurane',\n", " 'CID000003929': 'N-[[(5S)-3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide',\n", " 'CID000001302': '2-(6-Methoxy-2-naphthyl)propionic acid',\n", " 'CID000005267': 'Duraspiron',\n", " 'CID000004601': 'Orphenadrine',\n", " 'CID000005090': 'Rofecoxib',\n", " 'CID000004946': 'Propranolol',\n", " 'CID000005391': 'Temazepam',\n", " 'CID000002802': 'Clonazepam',\n", " 'CID000004212': 'Mitoxantrone',\n", " 'CID000000596': 'Depocyt',\n", " 'CID000002522': '5-[2-[1-(5-Cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol',\n", " 'CID000003405': 'CID 3405',\n", " 'CID000003446': 'Gabapentin',\n", " 'CID000004107': 'Methocarbamol',\n", " 'CID000003161': 'CID 3161',\n", " 'CID000003823': 'Ketoconazole',\n", " 'CID000005556': 'Triazolam',\n", " 'CID000002156': '[2-[4-[(2-Butylbenzofuran-3-yl)carbonyl]-2,6-diiodophenoxy]ethyl]diethylaminium',\n", " 'CID000002907': 'Cyclophosphamide',\n", " 'CID000004192': 'Midazolam',\n", " 'CID000000838': 'Adrenaline',\n", " 'CID000001986': 'Acetazolamide',\n", " 'CID000004920': '(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one',\n", " 'CID000005478': '1-(Tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol',\n", " 'CID000003937': 'N~2~-(1-Carboxy-3-phenylpropyl)lysylproline',\n", " 'CID000004158': 'Methylphenidate',\n", " 'CID000003696': 'Imipramine',\n", " 'CID000003899': 'Leflunomide',\n", " 'CID000000853': 'DL-Thyroxine',\n", " 'CID000003826': 'Ketorolac',\n", " 'CID000003143': 'Docetaxeltrihydrate',\n", " 'CID000004736': 'Talwin',\n", " 'CID000005005': '3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-',\n", " 'CID000003261': 'Estazolam',\n", " 'CID000002162': 'Amlodipine',\n", " 'CID000004259': '1-Cyclopropyl-6-fluoro-8-methoxy-7-(octahydro-6h-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid',\n", " 'CID000003957': 'Loratadine',\n", " 'CID000004595': 'Ondansetron',\n", " 'CID000002666': '7-{[Amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid',\n", " 'CID000003007': 'Amphetamine',\n", " 'CID000003559': 'Haloperidol',\n", " 'CID000004909': 'Primidone',\n", " 'CID000002520': 'Verapamil',\n", " 'CID000004889': '3,5-Dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid',\n", " 'CID000003958': 'Lorazepam',\n", " 'CID000005505': 'Tolbutamide',\n", " 'CID000038904': 'Carboplatinum',\n", " 'CID000004485': 'Nifedipine',\n", " 'CID000005245': 'Risedronic acid',\n", " 'CID000039765': 'Vecuronium',\n", " 'CID000004635': 'Percodan',\n", " 'CID000002554': 'Carbamazepine',\n", " 'CID000002650': 'Ceftazidim',\n", " 'CID000003749': 'Irbesartan',\n", " 'CID000003440': 'Furosemide',\n", " 'CID000002909': 'Cyclosporin',\n", " 'CID000003075': '2-[3-Acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium',\n", " 'CID000005647': 'CID 5647',\n", " 'CID000003386': 'Fluoxetine',\n", " 'CID000000271': 'Calcium ion',\n", " 'CID000003016': 'Diazepam',\n", " 'CID000003750': \"4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate\",\n", " 'CID000004173': 'Metronidazole',\n", " 'CID000004159': 'A-Methapred',\n", " 'CID000001065': \"6'-Methoxycinchonan-9-ol\",\n", " 'CID000002576': 'Carisoprodol',\n", " 'CID000002541': 'Candesartan',\n", " 'CID000004543': 'Nortriptyline',\n", " 'CID000004917': 'Prochlorperazine',\n", " 'CID000003640': '11,17,21-Trihydroxypregn-4-ene-3,20-dione',\n", " 'CID000060831': '3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,7-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-9,9-dimethyl-, (1a,2b,4b,5a,7b)-',\n", " 'CID000002022': 'CID 2022',\n", " 'CID000000206': 'Hexose',\n", " 'CID000003793': 'Sporanox',\n", " 'CID000000450': '13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol',\n", " 'CID000002756': 'Cimetidine',\n", " 'CID000003657': 'Hydroxyurea',\n", " 'CID000003890': '15(S)-Latanoprost',\n", " 'CID000002088': 'Alendronic acid',\n", " 'CID000004034': 'Meclizine',\n", " 'CID000002891': 'Cobalt(2+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl hydrogen phosphate;cyanide',\n", " 'CID000002585': 'Carvedilol',\n", " 'CID000005358': 'Sumatriptan',\n", " 'CID000005234': 'Sodium chloride',\n", " 'CID000002578': 'Carmustine',\n", " 'CID000005038': 'Unipril',\n", " 'CID000002118': 'Alprazolam',\n", " 'CID000003715': 'Indomethacin',\n", " 'CID000004264': '9-[4-[3,4-Dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid',\n", " 'CID000003062': 'Lanicor',\n", " 'CID000003825': 'Ketoprofen',\n", " 'CID000002487': 'Torbugesic',\n", " 'CID000000214': '7-[3-Hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid',\n", " 'CID000002405': 'Bisoprolol',\n", " 'CID000003648': 'Morphinan-6-one, 4,5alpha-epoxy-3-hydroxy-17-methyl-',\n", " 'CID000000772': 'Heparin',\n", " 'CID000003365': 'Fluconazole',\n", " 'CID000002609': 'Lilly 99638',\n", " 'CID000002656': '7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate',\n", " 'CID000005523': 'Ultram',\n", " 'CID000003661': 'L-Hyoscyamine',\n", " 'CID000003308': 'Etodolac',\n", " 'CID000005203': '4-(3,4-Dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine',\n", " 'CID000004201': 'Minoxidil',\n", " 'CID000003043': 'CID 3043',\n", " 'CID000004509': '1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione',\n", " 'CID000003222': '1-(2-{[1-(Ethoxycarbonyl)-3-phenylpropyl]amino}propanoyl)proline maleate',\n", " 'CID000005040': '(RS)-rapamycin',\n", " 'CID000003404': '2-[[5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine',\n", " 'CID000004679': 'Pantoprazole',\n", " 'CID000060147': '(+)-Tamsulosin',\n", " 'CID000005077': 'Exelon',\n", " 'CID000003878': 'Lamotrigine',\n", " 'CID000002244': 'Aspirin',\n", " 'CID000003345': 'Fentanyl',\n", " 'CID000027661': 'Isosorbide mononitrate',\n", " 'CID000004054': 'Memantine',\n", " 'CID000003911': 'Leuprelin Acetate',\n", " 'CID000003348': 'Fexofenadine',\n", " 'CID000002771': 'Citalopram',\n", " 'CID000003279': 'Etambutol',\n", " 'CID000004253': 'Nepenthe',\n", " 'CID000003333': 'Felodipine',\n", " 'CID000060795': 'Aripiprazole',\n", " 'CID000000453': 'Hexitol',\n", " 'CID000000159': '5-[5-Hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid',\n", " 'CID000003419': '4-Cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate',\n", " 'CID000005533': 'Trazodone',\n", " 'CID000005379': 'Gatifloxacin',\n", " 'CID000005039': 'Ranisen',\n", " 'CID000003463': 'Gemfibrozil',\n", " 'CID000000598': '2-Mercaptoethanesulfonic acid',\n", " 'CID000002284': 'Baclofen',\n", " 'CID000002662': 'Celecoxib',\n", " 'CID003085017': 'Sevelamer',\n", " 'CID000004829': 'Pioglitazone',\n", " 'CID000003385': '5-Fluorouracil',\n", " 'CID000003203': 'Rac-Efavirenz',\n", " 'CID000003954': 'Loperamide(1+)',\n", " 'CID000002153': 'Theophylline',\n", " 'CID000005152': 'Salmeterol',\n", " 'CID000005645': '3,7-Dihydroxycholan-24-oic acid',\n", " 'CID000005717': 'Zafirlukast',\n", " 'CID000002726': 'Chlorpromazine',\n", " 'CID000004999': 'Quazepam',\n", " 'CID000004547': '2-Ethoxy-4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid',\n", " 'CID000002471': 'Bumetanide',\n", " 'CID000003305': 'Etidronic acid',\n", " 'CID000002806': 'Clopidogrelum',\n", " 'CID000002631': '3-(Acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate',\n", " 'CID000003410': 'Formoterol',\n", " 'CID000003449': 'Epigalanthamin',\n", " 'CID000002083': 'Salbutamol',\n", " 'CID000001690': '3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-ammonio-2,3,6-trideoxyhexopyranoside',\n", " 'CID000002617': '3-{[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate',\n", " 'CID000005731': '2-Oxazolidinone, 4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-',\n", " 'CID000004046': 'Mefloquine',\n", " 'CID000001972': '3-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid',\n", " 'CID000004900': 'delta-E',\n", " 'CID000003152': 'Donepezil',\n", " 'CID000000444': 'Bupropion',\n", " 'CID000005726': 'Aztec',\n", " 'CID000004585': 'CID 4585',\n", " 'CID000005078': 'Rizatriptan',\n", " 'CID000041693': 'Sufentanil',\n", " 'CID000005372': '8-Epi Tacrolimus',\n", " 'CID000003961': 'Losartan',\n", " 'CID000004691': '3-(1,3-Benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine',\n", " 'CID000004594': 'Omeprazole',\n", " 'CID000004927': 'Promethazine',\n", " 'CID000004091': 'Metformin',\n", " 'CID000001117': 'Sulfate',\n", " 'CID000005076': 'N-[3-Hydroxy-5-[[3-methyl-2-[[[methyl-[(2-propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl ester',\n", " 'CID000003355': '[2,5-Bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium',\n", " 'CID000004112': 'Amethopterin',\n", " 'CID000005412': 'CID 5412',\n", " 'CID000003108': 'Dipyridamole',\n", " 'CID000002250': '7-[4-[Anilino(oxo)methyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-1-pyrrolyl]-3,5-dihydroxyheptanoic acid',\n", " 'CID000002265': 'Azathioprine',\n", " 'CID000002801': 'Clomipramine',\n", " 'CID000059708': 'Etiracetam',\n", " 'CID000003877': '4-Amino-1-((2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one',\n", " 'CID000002749': 'Ciclopirox',\n", " 'CID000002720': 'Chlorothiazide',\n", " 'CID000003639': 'Hydrochlorothiazide',\n", " 'CID000004634': 'Oxybutynin',\n", " 'CID000002764': 'Ciprofloxacin',\n", " 'CID000000942': '3-(1-Methylpyrrolidin-2-yl)pyridine',\n", " 'CID000004211': 'Mitotane',\n", " 'CID000004170': 'Metolazone',\n", " 'CID000003746': 'Atrovent',\n", " 'CID000003042': 'Dicyclomine',\n", " 'CID000001206': 'DL-Methamphetamine',\n", " 'CID000004609': '(2-Azanidylcyclohexyl)azanide;oxalic acid;platinum(2+)',\n", " 'CID000004411': 'Solgol',\n", " 'CID000004138': '3-Hydroxy-alpha-methyl-DL-tyrosine',\n", " 'CID000005212': 'CID 5212',\n", " 'CID000002311': '2-[3-[(1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid',\n", " 'CID000003148': 'Anzemet',\n", " 'CID000083786': 'CID 83786',\n", " 'CID000001775': 'Phenytoin',\n", " 'CID000003767': 'Isoniazid',\n", " 'CID000002658': '3-(Carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate',\n", " 'CID000054454': 'Simvastatin',\n", " 'CID000000861': 'Rathyronine',\n", " 'CID000003255': 'Ilotycin',\n", " 'CID000005512': '2-(3-(Diisopropylamino)-1-phenylpropyl)-4-methylphenol',\n", " 'CID000003672': 'Ibuprofen',\n", " 'CID000002550': '1-(2-Methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid',\n", " 'CID000003032': 'Voltaren',\n", " 'CID000002187': 'Anastrozole',\n", " 'CID000002267': 'Azelastine',\n", " 'CID000005514': 'Topiramate-13C6',\n", " 'CID000001546': 'Leustat',\n", " 'CID000041781': 'Torsemide',\n", " 'CID000002249': 'Atenolol',\n", " 'CID000004599': '1-(3-Hexyl-4-oxooxetan-2-yl)tridecan-2-yl 2-formamido-4-methylpentanoate',\n", " 'CID000003488': 'Glyburide',\n", " 'CID000002951': 'Dantrolene(1-)',\n", " 'CID000004740': 'Pentoxifylline',\n", " 'CID000002092': 'Alfuzosin',\n", " 'CID000005253': 'Sotalol',\n", " 'CID000003249': '3-[2-[1-(5,6-Dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol',\n", " 'CID000003690': 'Ifosfamide',\n", " 'CID000003883': 'Lansoprazole',\n", " 'CID000004510': 'Nitroglycerin',\n", " 'CID000002678': 'Cetirizine',\n", " 'CID000002818': 'CID 2818',\n", " 'CID000065999': 'Telmisartan',\n", " 'CID000002462': 'Rhinocort',\n", " 'CID000002895': 'Cyclobenzaprine',\n", " 'CID000008953': 'CID 8953',\n", " 'CID000002435': 'Brimonidine',\n", " 'CID000003325': 'Famotidine',\n", " 'CID000003003': 'Celestone',\n", " 'CID000003379': 'Nasalide',\n", " 'CID000002812': 'Clotrimazole',\n", " 'CID000003516': 'Guaifenesin',\n", " 'CID000002524': '1,25-Dihydroxyvitamin D3',\n", " 'CID000003706': '1-[4-Benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide',\n", " 'CID000060865': '2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid',\n", " 'CID000003478': 'Glipizide',\n", " 'CID000003367': 'Fludarabine Base',\n", " 'CID000005656': 'Venlafaxine',\n", " 'CID000002803': 'Clonidine',\n", " 'CID000005401': 'Terazosin',\n", " 'CID000062924': 'S-(Fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate',\n", " 'CID000004943': 'Propofol',\n", " 'CID000000581': 'N-Acetyl-DL-cysteine',\n", " 'CID000004052': 'CID 4052',\n", " 'CID000068844': 'Brinzolamide',\n", " 'CID000005732': 'Zolpidem',\n", " 'CID000004409': 'Nabumetone',\n", " 'CID000004812': '2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione',\n", " 'CID000003310': \"4'-Demethylepipodophyllotoxin 9-(4,6-O-ethylidene-beta-D-glucopyranoside)\",\n", " 'CID000005073': 'Risperidone',\n", " 'CID000003510': 'Granisetron',\n", " 'CID000125889': '(3R)-3-(Aminomethyl)-5-methylhexanoic acid',\n", " 'CID000003350': '4-Azaandrost-1-ene-17-carboxamide, N-(1,1-dimethylethyl)-3-oxo-, (5alpha,17beta)-',\n", " 'CID000003962': 'Monacolin K',\n", " 'CID000004885': 'N6-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine',\n", " 'CID000003658': 'Hydroxyzine',\n", " 'CID000004189': 'Miconazole',\n", " 'CID000005291': 'Imatinib',\n", " 'CID000002978': 'delta9-Tetrahydrocannabinol',\n", " 'CID000003339': 'Fenofibrate',\n", " 'CID000002476': '[5alpha,7alpha(S)]-17-(Cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-6,14-ethenomorphinan-7-methanol',\n", " 'CID000003652': 'Hydroxychloroquine',\n", " 'CID000072054': '2-(1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide',\n", " 'CID000002308': 'Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11beta,16beta)-',\n", " 'CID000000143': 'CID 143',\n", " 'CID000002786': 'Cleocin',\n", " 'CID000003676': 'Lidocaine',\n", " 'CID000001071': '9-cis Retinol',\n", " 'CID000004513': 'Axid Ar',\n", " 'CID000016231': 'Amiloride',\n", " 'CID000004894': '11,17,21-Trihydroxypregna-1,4-diene-3,20-dione',\n", " 'CID000003393': 'Flurazepam',\n", " 'CID000005735': 'Zopiclone',\n", " 'CID000003154': '4-(Ethylamino)-6-methyl-5,6-dihydro-4h-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide',\n", " 'CID000000191': '2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol',\n", " 'CID000002477': 'Buspirone',\n", " 'CID000006691': 'CID 6691',\n", " 'CID000000937': 'Nicotinate',\n", " 'CID000004723': 'Pemoline',\n", " 'CID000002955': 'Dapsone',\n", " 'CID000002160': 'Amitriptyline',\n", " 'CID000003008': 'Racemethorphan',\n", " 'CID000003158': 'Doxepin',\n", " 'CID000003157': 'Doxazosin',\n", " 'CID000003324': 'Famciclovir',\n", " 'CID000004171': 'Metoprolol',\n", " 'CID000004583': 'Ofloxacin',\n", " 'CID000005538': '3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid',\n", " 'CID000003168': 'Droperidol',\n", " 'CID000003476': 'Glimepiride',\n", " 'CID000004536': '17-Ethynyl-17-hydroxyestr-4-en-3-one',\n", " 'CID000002474': 'Bupivacaine',\n", " 'CID000002171': '6-{[Amino(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid',\n", " 'CID000004200': 'CID 4200',\n", " 'CID000003736': 'Iopromide',\n", " 'CID000005487': 'Tizanidine',\n", " 'CID000000815': '(2R,3S,4S,5R,6R)-2-(Aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol',\n", " 'CID000005544': 'Mycolog',\n", " 'CID000005496': 'Nebramycin factor 6',\n", " 'CID000005672': 'Vinorelbine base',\n", " 'CID000003403': '7-[3-(4-Fluorophenyl)-1-propan-2-yl-2-indolyl]-3,5-dihydroxy-6-heptenoic acid',\n", " 'CID000004236': 'Modafinil',\n", " 'CID000004614': 'Oxaprozin',\n", " 'CID000004168': 'Metoclopramide',\n", " 'CID000003902': 'Letrozole',\n", " 'CID000003780': 'D-Glucitol, 1,4:3,6-dianhydro-, dinitrate',\n", " 'CID000005402': 'N,6,6-Trimethyl-N-(1-naphthalenylmethyl)-1-hept-2-en-4-ynamine',\n", " 'CID000005002': 'Quetiapine',\n", " 'CID000004463': 'Nevirapine',\n", " 'CID000001971': '[4-[2-Amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol',\n", " 'CID000005426': 'Thalidomide',\n", " 'CID000154059': 'Solifenacin',\n", " 'CID000004873': 'Potassium chloride',\n", " 'CID000002269': '2-Ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methylhexopyranoside',\n", " 'CID000005064': '1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide',\n", " 'CID000004419': 'Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, (5alpha,6alpha)-',\n", " 'CID000004666': '[4,12-Diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate',\n", " 'CID000003642': '[11-Hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate',\n", " 'CID000001046': 'Pyrazinamide',\n", " 'CID000054374': '10-(4-Aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide',\n", " 'CID000001983': 'Acetaminophen',\n", " 'CID000002676': '7-[4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid',\n", " 'CID000003198': 'Econazole',\n", " 'CID000003928': 'Lincomycine',\n", " 'CID000068740': 'Zoledronic acid',\n", " 'CID000005651': '4-Methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44',\n", " 'CID000002142': 'Briclin',\n", " 'CID000004603': 'Ethyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate',\n", " 'CID000130881': 'Olmesartan medoxomil',\n", " 'CID000003121': 'Valproic acid',\n", " 'CID000004428': '17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one',\n", " 'CID000060852': 'Ibandronic Acid',\n", " 'CID000002949': 'Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol, (17alpha)-',\n", " 'CID000001978': 'Acebutolol',\n", " 'CID000000158': '8-Iso PROSTAGLANDIN E2',\n", " 'CID000003869': 'Labetalol',\n", " 'CID000034312': 'Oxcarbazepine',\n", " 'CID000000564': 'Aminocaproic acid',\n", " 'CID000156419': 'Cinacalcet',\n", " 'CID000027686': '5-[3-(2-Carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid',\n", " 'CID000002713': 'Chlorhexidine Base',\n", " 'CID000000085': 'Carnitinium',\n", " 'CID000077993': 'Eletriptan',\n", " 'CID000003702': 'Indapamide',\n", " 'CID000005184': '(-)-Scopolamine',\n", " 'CID000005466': '1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid',\n", " 'CID000004178': 'Mexiletine',\n", " 'CID000002375': 'Bicalutamide',\n", " 'CID000003117': 'Disulfiram',\n", " 'CID000005596': 'Regurin',\n", " 'CID000003763': 'Isoflurane',\n", " 'CID000060835': 'Duloxetine',\n", " 'CID000002646': '7-[[2-Amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid',\n", " 'CID000004499': 'Nisoldipine',\n", " 'CID000002512': 'N-[3-(Dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide',\n", " 'CID000003114': 'Disopyramide',\n", " 'CID000005650': \"N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine\",\n", " 'CID000003414': 'Phosphonatoformate',\n", " 'CID000002099': 'Alosetron',\n", " 'CID000003454': 'CID 3454',\n", " 'CID000003675': 'Phenelzine',\n", " 'CID000004058': 'Meperidine',\n", " 'CID000004539': 'Norfloxacin',\n", " 'CID000110635': 'Tadalafil',\n", " 'CID000004075': 'Mesalamine',\n", " 'CID000004991': 'Pyridostigmine',\n", " 'CID000004044': 'Mefenamic acid',\n", " 'CID000002995': 'Desipramine',\n", " 'CID000060184': \"2'-Epi-Perindopril, (2'R)-\",\n", " 'CID000004674': 'Pamidronic acid',\n", " 'CID000004205': 'Mirtazapine',\n", " 'CID000005095': 'Ropinirole',\n", " 'CID000104865': 'Bosentan',\n", " 'CID000002141': 'Amifostine',\n", " 'CID000004771': 'Phentermine',\n", " 'CID000060877': 'Emtricitabine',\n", " 'CID000002130': 'Amantadine',\n", " 'CID000152945': '(1S,3As,3bS,5aR,9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide',\n", " 'CID000071329': 'Dofetilide',\n", " 'CID000060843': 'CID 60843',\n", " 'CID000002519': 'Caffeine',\n", " 'CID000005029': 'Rabeprazole',\n", " 'CID000005408': 'Virormone',\n", " 'CID000005978': 'Vincristine',\n", " 'CID000150311': 'Ezetimibe',\n", " 'CID000003040': '6-({[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate',\n", " 'CID000064147': 'CID 64147',\n", " 'CID000005381': 'Tazarotene',\n", " 'CID000004064': 'Meprobamate',\n", " 'CID000002712': 'Chlordiazepoxide',\n", " 'CID000024486': 'Calcium chloride, hexahydrate',\n", " 'CID000060164': 'Adapalene',\n", " 'CID000002478': 'Busulfan',\n", " 'CID000003278': 'Ethacrynic acid',\n", " 'CID000003373': 'Flumazenil',\n", " 'CID000002622': '7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate',\n", " 'CID000004856': 'CID 4856',\n", " 'CID000032797': '(9R,17R)-17-(2-Chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one',\n", " 'CID000002610': 'Oracefal',\n", " 'CID000004819': '2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S-cis)-',\n", " 'CID000005453': 'Thiotepa',\n", " 'CID000003914': 'Bunolol',\n", " 'CID000003784': 'Isradipine',\n", " 'CID000014888': 'Arsenic trioxide',\n", " 'CID000002708': 'Chlorambucil',\n", " 'CID000170361': 'Varenicline',\n", " 'CID000005734': 'Zonisamide',\n", " 'CID000004911': 'Probenecid',\n", " 'CID000004449': 'Nefazodone',\n", " 'CID000003066': 'Dihydroegotamine',\n", " 'CID000087177': '4-O-alpha-D-Glucopyranosyl-D-fructose',\n", " 'CID000000119': 'gamma-Aminobutyric acid',\n", " 'CID000054688': 'Biaxin XL',\n", " 'CID000005376': '2-[4-(1,2-Diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine',\n", " 'CID000004053': 'Sarcolysin',\n", " 'CID000003964': 'Loxapine',\n", " 'CID000004425': 'Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-(2-propenyl)-, (5alpha)-',\n", " 'CID000002274': '2-[[1-(2-Amino-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid',\n", " 'CID000004616': 'Oxazepam',\n", " 'CID000005525': '1-[2-[(1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid',\n", " 'CID000005155': 'Stavudine (d4T)',\n", " 'CID000004675': '[17-Acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate',\n", " 'CID000010631': 'Medroxyprogesterone',\n", " 'CID000004845': 'Pirbuterol',\n", " 'CID000003734': 'Bracco 15000',\n", " 'CID000002973': 'Deferoxamine',\n", " 'CID000003461': '4-Amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone',\n", " 'CID000005297': \"D-Streptamine, O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1.fwdarw.2)-O-5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl-(1.fwdarw.4)-N,N'-bis(aminoiminomethyl)-\",\n", " 'CID000123620': 'B.Mometason',\n", " 'CID000054808': 'Chloromethyl (8xi,9xi,11beta,14xi,17alpha)-17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylate',\n", " 'CID000013342': 'Vinblastine',\n", " 'CID000002732': 'Chlorthalidone',\n", " 'CID000003827': 'Ketotifen',\n", " 'CID000148192': 'Atazanavir',\n", " 'CID000003372': 'Fluphenazine',\n", " 'CID000048175': '[(6S,9R,16S,17R)-17-(2-Chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate',\n", " 'CID000004748': 'Perphenazine',\n", " 'CID000002637': '3-[(Carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate',\n", " 'CID000054841': 'Atomoxetine',\n", " 'CID000060953': 'Capecitabine',\n", " 'CID000047320': 'Atracurium besylate',\n", " 'CID000003394': 'Flurbiprofen',\n", " 'CID000002177': '[(3S)-Oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate',\n", " 'CID000005035': 'Raloxifene',\n", " 'CID000003467': 'Gentamicin',\n", " 'CID000002019': 'Actinomycin D',\n", " 'CID000005472': 'Ticlopidine',\n", " 'CID000002733': 'Chlorzoxazone',\n", " 'CID000004730': '3,3-Dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate',\n", " 'CID000056959': 'Ranolazine',\n", " 'CID000004828': 'Pindolol',\n", " 'CID000005195': 'Deprenyl',\n", " 'CID000003821': 'Ketamine',\n", " 'CID000036339': 'Amidate',\n", " 'CID004659568': '2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide',\n", " 'CID005282226': 'Travoprost',\n", " 'CID000005394': 'Temozolomide',\n", " 'CID000005719': 'Zaleplon',\n", " 'CID000003494': 'Glycopyrronium bromide',\n", " 'CID000004607': '3,3-Dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate',\n", " 'CID000160051': 'Colesevelam',\n", " 'CID000074989': 'Atovaquone',\n", " 'CID000148211': 'Palonosetron, (3aR)-',\n", " 'CID000005578': 'Trimethoprim',\n", " 'CID000071616': 'Voriconazole',\n", " 'CID000005572': 'Trihexyphenidyl',\n", " 'CID000027991': 'Ddavp',\n", " 'CID000003059': 'Diflunisal',\n", " 'CID000005215': 'Sulfadiazine',\n", " 'CID000077999': 'Rosiglitazone',\n", " 'CID000124087': 'Desloratadine',\n", " 'CID000002283': 'Chembl3039230',\n", " 'CID000122316': 'N-2-Propynyl-1-indanamine',\n", " 'CID003468412': '20-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid',\n", " 'CID000004473': 'Benzyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl]-methylazanium',\n", " 'CID000047725': 'Goserelinacetate',\n", " 'CID000028112': 'Lithium tetrahydridoaluminate',\n", " 'CID000004440': 'Naratriptan',\n", " 'CID000003741': 'Ioversol',\n", " 'CID000004095': 'Methadone',\n", " 'CID000004497': 'Nimodipine',\n", " 'CID000125017': 'Desvenlafaxine',\n", " 'CID000004451': 'N-Tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide',\n", " 'CID000024011': 'Selenium sulfide',\n", " 'CID000004542': 'Ovrette',\n", " 'CID000003382': 'Lidex',\n", " 'CID000019090': 'Megestrol',\n", " 'CID004475485': '7-[4-(4-Fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyheptanoic acid',\n", " 'CID000060854': 'Ziprasidone',\n", " 'CID000667490': 'Mercaptopurine',\n", " 'CID000012536': '(2S,4R,8S,12S)-11-Hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one',\n", " 'CID000060754': 'Gadodiamide',\n", " 'CID000005584': 'Trimipramine',\n", " 'CID000119182': 'Clofarabine',\n", " 'CID003081884': 'Glatiramer acetate',\n", " 'CID000004195': 'Midodrine',\n", " 'CID000002800': 'Clomifene',\n", " 'CID000000298': '2,2-Dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide',\n", " 'CID000197712': '(+/-)-Ambrisentan',\n", " 'CID000004506': 'Nitrazepam',\n", " 'CID000003724': 'Iodixanol',\n", " 'CID000072467': '3-[[2-[2-[2-[[2-[[4-[[2-[[6-Amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium',\n", " 'CID000119607': 'Valdecoxib',\n", " 'CID000041317': '9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid',\n", " 'CID000009052': 'CID 9052',\n", " 'CID000004745': '8beta-[(Methylthio)methyl]-6-propylergoline',\n", " 'CID000004834': '6-{[{[(4-Ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate',\n", " 'CID000002369': 'Betaxolol',\n", " 'CID000060696': '[(2S,3S,10S,13S,16S,17R)-3-Hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate',\n", " 'CID003002190': 'Telithromycin',\n", " 'CID000005210': 'Sibutramine',\n", " 'CID000005878': 'Oxandrolone',\n", " 'CID000005352': '2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid',\n", " 'CID000009433': 'Aminophylline',\n", " 'CID000002215': '6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol',\n", " 'CID000003291': 'Ethosuximide',\n", " 'CID000060815': 'Remifentanil',\n", " 'CID000004932': 'Propafenone',\n", " 'CID000002675': 'Cefixime Impurity D',\n", " 'CID000004993': 'Pyrimethamine',\n", " 'CID000005771': 'Oxytocin acetate salt hydrate',\n", " 'CID000153941': 'CID 153941',\n", " 'CID000003397': 'Flutamide',\n", " 'CID005311297': '2-[2-[(3R)-3-[3-[(E)-2-(7-Chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol',\n", " 'CID000093860': '[(1S)-3-Methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid',\n", " 'CID000057537': '1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-',\n", " 'CID000001134': 'L-Thymidine',\n", " 'CID000005746': 'Mitomycin',\n", " 'CID000004727': 'DL-Penicillamine',\n", " 'CID000060612': 'Levomedetomidine',\n", " 'CID000042113': 'Desflurane',\n", " 'CID005282044': 'CID 5282044',\n", " 'CID000041774': 'Precose',\n", " 'CID000071158': 'Acamprosate',\n", " 'CID000056339': 'Fosphenytoin',\n", " 'CID000004739': 'CO-Vidarabine',\n", " 'CID000002727': 'Chlorpropamide',\n", " 'CID000060198': 'Exemestane',\n", " 'CID000002725': 'Chlorpheniramine',\n", " 'CID000004893': 'Prazosin',\n", " 'CID000002673': '7-[2-(1,4-Cyclohexadien-1-yl)-2-aminoacetylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid',\n", " 'CID000060787': '(2S)-N-[(2S,3R)-4-[(3S)-3-(Tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide',\n", " 'CID000005486': 'R-Tirofiban',\n", " 'CID000039860': '9H-Dibenzo(b,d)pyran-9-one, 3-(1,1-dimethylheptyl)-6,6a,7,8,10,10a-hexahydro-1-hydroxy-6,6-dimethyl-',\n", " 'CID000072938': '7-[3-(Aminomethyl)-4-methoxyimino-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid',\n", " 'CID000005454': 'Thiothixene',\n", " 'CID000002719': 'Chloroquine',\n", " 'CID000443871': '(2R)-3-Phenyl-2-[[(1S,3S)-3-propan-2-ylcyclohexanecarbonyl]amino]propanoic acid',\n", " 'CID000005593': 'Tropicamide',\n", " 'CID000004140': 'N-(1-Hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide',\n", " 'CID000065027': 'CID 65027',\n", " 'CID000003730': 'Iohexol',\n", " 'CID000123631': 'Gefitinib',\n", " 'CID000036811': 'Dobutamine',\n", " 'CID000054786': '2-[[(1S,2S,3Ar,9aR)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid',\n", " 'CID000091270': 'Moexipril',\n", " 'CID000444013': 'Gadoversetamide',\n", " 'CID000123606': 'Almotriptan',\n", " 'CID000110634': 'CID 110634',\n", " 'CID000150310': \"Methyl (1R,2S,9R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate\",\n", " 'CID000005515': \"10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione\",\n", " 'CID000005530': 'Tranylcypromine',\n", " 'CID000051263': 'Alfentanil',\n", " 'CID004183806': 'Methyl 7-[3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoate',\n", " 'CID000504578': '(2S,3S,4R,5R,6R)-5-Amino-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,6R)-3-amino-6-[(1S,2R,3R,4R,5R)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol',\n", " 'CID005311039': 'N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S)-21-(2-Aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide',\n", " 'CID000071273': 'N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide',\n", " 'CID000213039': 'Darunavir',\n", " 'CID000216326': 'Lenalidomide',\n", " 'CID000216239': 'Sorafenib',\n", " 'CID000002170': 'Amoxapine',\n", " 'CID000060871': 'Adefovir dipivoxil',\n", " 'CID000002370': 'Bethanechol',\n", " 'CID000115237': 'Paliperidone',\n", " 'CID000131536': 'Fosamprenavir',\n", " 'CID000054547': '7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid',\n", " 'CID000057469': 'Imiquimod',\n", " 'CID000444033': '2-[(1S,2S,4R,8S,9S,11S,12S,13R)-6-Cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl 2-methylpropanoate',\n", " 'CID000657298': 'Propylthiouracil',\n", " 'CID000005721': '4-Guanidino-5-(acetylamino)-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid',\n", " 'CID000176168': 'Fosrenol',\n", " 'CID005311048': 'Dichloromethanediamine',\n", " 'CID000176870': 'Erlotinib',\n", " 'CID000004645': 'CID 4645',\n", " 'CID000003637': 'Hydralazine',\n", " 'CID000005070': 'Riluzole',\n", " 'CID000151165': 'CID 151165',\n", " 'CID000104741': 'Fulvestrant',\n", " 'CID000002349': 'Pentids',\n", " 'CID000150610': 'Ertapenem',\n", " 'CID003062316': 'Dasatinib',\n", " 'CID000147912': '4-[4-[4-[4-[[(5R)-5-(2,4-Difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one',\n", " 'CID005311181': 'Iloprost',\n", " 'CID000004913': 'Procainamide',\n", " 'CID000077992': 'Frovatriptan',\n", " 'CID000508230': '2-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)acetic acid',\n", " 'CID005281007': 'CID 5281007',\n", " 'CID000002551': 'Carbastat',\n", " 'CID001349907': 'Methimazole',\n", " 'CID005311027': 'Bimatoprost',\n", " 'CID000004011': 'Maprotiline',\n", " 'CID000002232': '1-[2-[(3-Methyl-1,2,3,4-tetrahydroquinoline-8-yl)sulfonylamino]-5-guanidinopentanoyl]-4-methylpiperidine-2-carboxylic acid',\n", " 'CID000005052': 'Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-',\n", " 'CID000163742': '(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-6-[(2R,3S,4S,5R,6R)-2-Carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid',\n", " 'CID000002182': 'CID 2182',\n", " 'CID000051634': 'Miglustat',\n", " 'CID000145068': 'Nitric oxide',\n", " 'CID005329102': 'Sunitinib',\n", " 'CID005381226': 'CID 5381226',\n", " 'CID006398525': 'CID 6398525',\n", " 'CID005493444': 'Aliskiren',\n", " 'CID005353980': 'CID 5353980',\n", " 'CID005481350': 'Tenofovir disoproxil',\n", " 'CID006447131': '(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone',\n", " 'CID006398970': '(6R,7R)-7-[[2-(2-Amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid',\n", " 'CID005281104': 'Paricalcitol',\n", " 'CID005487301': 'CID 5487301',\n", " 'CID005311082': '2-[(1R,4S,10S,13S,19S)-19-[4-(Diaminomethylideneamino)butyl]-10-(1H-indol-3-ylmethyl)-3,9,12,15,18,21,27-heptaoxo-24,25-dithia-2,8,11,14,17,20-hexazatricyclo[18.6.1.04,8]heptacosan-13-yl]acetic acid',\n", " 'CID006918453': 'Ridauran',\n", " 'CID005493381': 'CID 5493381',\n", " 'CID004479097': 'Cobalt;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate;hydrate',\n", " 'CID005362070': 'CID 5362070',\n", " 'CID005362420': 'Visudyne',\n", " 'CID006436173': 'Rifaximin',\n", " 'CID000003384': 'Fluoromethalone',\n", " 'CID006435110': 'Ivomec',\n", " 'CID004659569': 'Tolcapone',\n", " 'CID000082146': 'Bexarotene',\n", " 'CID000002266': 'Azelaic acid',\n", " 'CID005473385': '2-Amino-3,5-dihydropurine-6-thione',\n", " 'CID000003562': 'Halothane',\n", " 'CID000012620': 'Docosanol',\n", " 'CID000040976': '(17R)-13-Ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one',\n", " 'CID000003381': 'Flucort',\n", " 'CID003086258': 'Polyhematoporphyrin',\n", " 'CID009571074': 'CID 9571074',\n", " 'CID000005482': 'Tioconazole'}" ] }, "execution_count": 7, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# Read CID mapping JSON\n", "with open('data/CID_mapping.json', 'r') as fp:\n", " cid_mapping = json.load(fp)\n", " \n", "cid_mapping" ] }, { "cell_type": "code", "execution_count": 8, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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drug_1_codedrug_1_namedrug_2_codedrug_2_nameside_effect_codeside_effect_description
0CID0000021736-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-...CID000003345FentanylC0151714hypermagnesemia
1CID0000021736-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-...CID000003345FentanylC0035344retinopathy of prematurity
2CID0000021736-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-...CID000003345FentanylC0004144atelectasis
3CID0000021736-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-...CID000003345FentanylC0002063alkalosis
4CID0000021736-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-...CID000003345FentanylC0004604Back Ache
\n", "
" ], "text/plain": [ " drug_1_code drug_1_name \\\n", "0 CID000002173 6-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-... \n", "1 CID000002173 6-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-... \n", "2 CID000002173 6-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-... \n", "3 CID000002173 6-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-... \n", "4 CID000002173 6-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-... \n", "\n", " drug_2_code drug_2_name side_effect_code side_effect_description \n", "0 CID000003345 Fentanyl C0151714 hypermagnesemia \n", "1 CID000003345 Fentanyl C0035344 retinopathy of prematurity \n", "2 CID000003345 Fentanyl C0004144 atelectasis \n", "3 CID000003345 Fentanyl C0002063 alkalosis \n", "4 CID000003345 Fentanyl C0004604 Back Ache " ] }, "execution_count": 8, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# Import dataset\n", "df_poly_se = pd.read_csv(\"data/ChChSe-Decagon_polypharmacy.csv\")\n", "df_poly_se.columns = ['drug_1_code', 'drug_2_code', 'side_effect_code', 'side_effect_description']\n", "\n", "# Perform code-name mapping\n", "df_poly_se['drug_1_name'] = df_poly_se['drug_1_code'].map(cid_mapping)\n", "df_poly_se['drug_2_name'] = df_poly_se['drug_2_code'].map(cid_mapping)\n", "\n", "# Rearrange columns\n", "new_cols = ['drug_1_code', 'drug_1_name', 'drug_2_code', 'drug_2_name', \n", " 'side_effect_code', 'side_effect_description']\n", "\n", "df_poly_se = df_poly_se[new_cols]\n", "df_poly_se.head()" ] }, { "cell_type": "code", "execution_count": 9, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "arterial pressure NOS decreased 28568\n", "anaemia 27006\n", "Difficulty breathing 26037\n", "nausea 25190\n", "neumonia 24430\n", "Fatigue 24260\n", "Pain 23894\n", "diarrhea 23848\n", "asthenia 23515\n", "emesis 23043\n", "edema extremities 21981\n", "body temperature increased 21806\n", "pleural pain 21781\n", "abdominal pain 21410\n", "Hypoventilation 21322\n", "chest pain 21013\n", "dizziness 20204\n", "Back Ache 19930\n", "Head ache 19803\n", "High blood pressure 19376\n", "Name: side_effect_description, dtype: int64" ] }, "execution_count": 9, "metadata": {}, "output_type": "execute_result" } ], "source": [ "df_poly_se['side_effect_description'].value_counts()[:20]" ] }, { "cell_type": "code", "execution_count": 10, "metadata": { "scrolled": true }, "outputs": [ { "data": { "text/plain": [ "DL-Thyroxine 68416\n", "Salbutamol 65709\n", "Acetaminophen 62959\n", "Citalopram 55784\n", "Celecoxib 54811\n", "Bupropion 54510\n", "Alendronic acid 49899\n", "2-(6-Methoxy-2-naphthyl)propionic acid 48028\n", "Heparin 45956\n", "Diazepam 44579\n", "Clopidogrelum 42653\n", "Cetirizine 41945\n", "Lansoprazole 40778\n", "Alprazolam 40770\n", "Ciprofloxacin 40369\n", "Lorazepam 39618\n", "7-{[Amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 38612\n", "CID 2022 38361\n", "13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 38191\n", "Cyclobenzaprine 38066\n", "dtype: int64" ] }, "execution_count": 10, "metadata": {}, "output_type": "execute_result" } ], "source": [ "drugs = (df_poly_se['drug_1_name'].value_counts()).append(df_poly_se['drug_2_name'].value_counts())\n", "drugs[:20]" ] }, { "cell_type": "code", "execution_count": 13, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ " Pair Qty\n", "0 (Lansoprazole, Omeprazole) 540\n", "1 (Celecoxib, Lansoprazole) 524\n", "2 (Omeprazole, Rofecoxib) 494\n", "3 (Rofecoxib, Zolpidem) 478\n", "4 (Celecoxib, Gabapentin) 476\n", "5 (Cetirizine, delta-E) 468\n", "6 (Lorazepam, Rofecoxib) 466\n", "7 (delta-E, Rofecoxib) 465\n", "8 (Celecoxib, delta-E) 462\n", "9 (Omeprazole, Percodan) 461\n", "10 (Celecoxib, Zolpidem) 457\n", "11 (Celecoxib, S-(Fluoromethyl) (6S,9R,10S,11S,13... 451\n", "12 (3-(1,3-Benzodioxol-5-yloxymethyl)-4-(4-fluoro... 449\n", "13 (Salbutamol, delta-E) 448\n", "14 (Ciprofloxacin, delta-E) 448\n", "15 (Lansoprazole, delta-E) 447\n", "16 (Citalopram, 4-(3,4-Dichlorophenyl)-n-methyl-1... 446\n", "17 (Rofecoxib, 4-(3,4-Dichlorophenyl)-n-methyl-1,... 443\n", "18 (Citalopram, Gabapentin) 443\n", "19 (Percodan, delta-E) 439\n" ] } ], "source": [ "n = 20\n", "df_poly_se_sm = df_poly_se[['drug_1_name', 'drug_2_name']]\n", "L = Counter([y for x in df_poly_se_sm.values for y in combinations(x, 2)]).most_common(n)\n", "\n", "combi_df = pd.DataFrame(L, columns=['Pair', 'Qty'])\n", "print(combi_df)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "___\n", "#### 2(c) Monopharmacy side effects" ] }, { "cell_type": "code", "execution_count": 9, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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# STITCHIndividual Side EffectSide Effect Name
0CID003062316C1096328central nervous system mass
1CID003062316C0162830Photosensitivity reaction
2CID003062316C1611725leukaemic infiltration brain
3CID003062316C0541767platelet adhesiveness abnormal
4CID003062316C0242973Ventricular dysfunction
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" ], "text/plain": [ " # STITCH Individual Side Effect Side Effect Name\n", "0 CID003062316 C1096328 central nervous system mass\n", "1 CID003062316 C0162830 Photosensitivity reaction\n", "2 CID003062316 C1611725 leukaemic infiltration brain\n", "3 CID003062316 C0541767 platelet adhesiveness abnormal\n", "4 CID003062316 C0242973 Ventricular dysfunction" ] }, "execution_count": 9, "metadata": {}, "output_type": "execute_result" } ], "source": [ "df_mono_se = pd.read_csv(\"data/ChSe-Decagon_monopharmacy.csv\")\n", "df_mono_se.head()" ] }, { "cell_type": "code", "execution_count": 15, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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drug_codedrug_nameside_effect_codeside_effect_description
0CID003062316DasatinibC1096328central nervous system mass
1CID003062316DasatinibC0162830Photosensitivity reaction
2CID003062316DasatinibC1611725leukaemic infiltration brain
3CID003062316DasatinibC0541767platelet adhesiveness abnormal
4CID003062316DasatinibC0242973Ventricular dysfunction
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" ], "text/plain": [ " drug_code drug_name side_effect_code side_effect_description\n", "0 CID003062316 Dasatinib C1096328 central nervous system mass\n", "1 CID003062316 Dasatinib C0162830 Photosensitivity reaction\n", "2 CID003062316 Dasatinib C1611725 leukaemic infiltration brain\n", "3 CID003062316 Dasatinib C0541767 platelet adhesiveness abnormal\n", "4 CID003062316 Dasatinib C0242973 Ventricular dysfunction" ] }, "execution_count": 15, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# Import dataset\n", "df_mono_se = pd.read_csv(\"data/ChSe-Decagon_monopharmacy.csv\")\n", "df_mono_se.columns = ['drug_code', 'side_effect_code', 'side_effect_description']\n", "\n", "# Perform code-name mapping\n", "df_mono_se['drug_name'] = df_mono_se['drug_code'].map(cid_mapping)\n", "\n", "# Rearrange columns\n", "new_cols = ['drug_code', 'drug_name', 'side_effect_code', 'side_effect_description']\n", "\n", "df_mono_se = df_mono_se[new_cols]\n", "df_mono_se.head()" ] }, { "cell_type": "code", "execution_count": 17, "metadata": { "scrolled": true }, "outputs": [ { "data": { "text/plain": [ "Zoledronic acid 1550\n", "Pamidronic acid 1515\n", "3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid 1229\n", "Bupropion 1186\n", "1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide 1045\n", "Rofecoxib 979\n", "2-[4-(1,2-Diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine 947\n", "[(1S)-3-Methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 927\n", "Letrozole 896\n", "CID 2818 871\n", "Capecitabine 868\n", "1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione 787\n", "Chlorhexidine Base 782\n", "Meperidine 747\n", "5-Fluorouracil 737\n", "Name: drug_name, dtype: int64" ] }, "execution_count": 17, "metadata": {}, "output_type": "execute_result" } ], "source": [ "df_mono_se['drug_name'].value_counts()[:15]" ] }, { "cell_type": "code", "execution_count": 18, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "general physical health deterioration 301\n", "hypoaesthesia 279\n", "mental status changes 278\n", "tooth extraction 276\n", "emotional distress 275\n", "alanine aminotransferase increased 273\n", "condition aggravated 270\n", "pollakiuria 267\n", "staphylococcal infection 266\n", "blood creatinine increased 263\n", "bone disorder 263\n", "spinal osteoarthritis 263\n", "dysgeusia 257\n", "anhedonia 249\n", "Gastrointestinal disorder 243\n", "Name: side_effect_description, dtype: int64" ] }, "execution_count": 18, "metadata": {}, "output_type": "execute_result" } ], "source": [ "df_mono_se['side_effect_description'].value_counts()[:15]" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.8.3" } }, "nbformat": 4, "nbformat_minor": 4 }