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1112, 1457, 2963], 'smaller': [275], 'collections': [276], 'similar': [278], 'compounds': [279, 785, 1046, 1309, 1327, 1379, 1475, 1580, 1707, 1719, 1794, 1806, 1871], '[2].Hype': [280], 'versus': [281], 'hope:': [282], 'managing': [283], 'expectationsThe': [284], 'ultimate': [285], 'goals': [286], 'applying': [288], 'ML': [291, 1242, 1663, 1837, 1901], 'methods': [292, 911, 1243, 1622, 1905], 'challenges': [294, 581, 779], 'discovery': [297, 319, 492, 517, 1567, 1741, 1818, 1947, 2321, 2794, 2897, 3392], 'remain': [298, 582], 'same': [300], 'they': [302, 1096, 1323, 1351, 1358, 1506, 1938], 'ever': [303], 'were:': [304], 'bringing': [305], 'best': [307, 458, 931], 'drugs': [308, 1926], 'clinic': [311], 'satisfy': [313], 'unmet': [314], 'medical': [315], 'need.': [316], 'For': [317], 'specifically,': [323], 'this': [324, 768, 883, 981, 1019, 1094, 1551, 1598, 1647, 1696, 1830, 2078, 3600], 'involves': [325], 'tasks': [326], 'identifying': [328, 331, 344], 'targets,': [330], 'lead': 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1644, 1709, 1746, 1808, 1821, 1858, 1939], 'produce': [367], 'perfect': [369, 383, 2006], 'output,': [370], 'regardless': [372], 'input.': [374], 'Whether': [375], 'challenge': [378, 936, 1017], 'cat': [387], 'model': [390], 'trained': [391, 855], 'images': [393], 'cats,': [395], 'car': [397], 'able': [400, 999, 1246, 1466, 1701], 'drive': [402, 448], 'itself': [403], 'making': [405], 'single': [407, 464], 'mistake,': [408], 'designed': [415, 1583], 'treat': [417], 'disease': [419], 'safely': [420], 'efficaciously.': [422], 'While': [423, 1912, 1989], 'answer': [428], 'every': [430], 'challenge,': [431, 1272], 'it': [432, 1207, 1770, 1961, 2002], 'useful': [435], 'tool': [436, 2679], 'if': [438, 1651], 'correctly': [440], 'help': [442, 1367], 'augment': [444], 'current': [445, 948, 1813, 3430], 'understanding': [446, 482], 'new': [449, 471, 487, 698, 827, 1615, 1916, 1957, 1967, 1971], 'discoveries.': [450], 'Within': [451], 'discovery,': [456, 1769, 1849, 1880], 'necessarily': [462, 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'minimizing': [715], 'disruption': [717], 'information': [720], 'contained': [721], 'This': [726, 2051, 3573], 'was': [728, 1263, 1465, 2072, 3594], 'demonstrated': [729, 1461, 1481], 'potency': [733], 'CDK2': [736], 'inhibitor,': [737], 'improving': [740], 'cell': [742], 'permeability.': [743], 'Furthermore,': [744], 'due': [745], 'generate': [751, 826, 1211, 1610, 1631], 'blocks,': [757], 'accessibility': [759, 772, 939], 'indirectly': [761, 1735], 'considered,': [762], 'no': [765, 962, 2022, 3544], 'means': [766], 'measure': [769], 'appropriate': [773, 966, 1177, 1635], 'all': [775, 968, 1162], 'cases.One': [776], 'way': [777, 824, 2118], 'tackled': [791], 'based': [795, 2107, 2685], 'standard': [804], 'couplings': [806], '[6].': [807], 'approaches': [810, 845, 886, 1907, 1917], 'tend': [811, 1933], 'limit': [813], 'relevant': [818, 990, 1008, 1474, 2023, 2475, 3545], 'space': [820, 896, 992], '[7].': [821], 'alternative': [823, 1373], 'proposed': [833, 914, 1085], 'Gomez-Bombarelli': [835], 'et': [836, 841, 1479, 2086, 2227, 2287, 2342, 2468], 'al.': [837, 842, 1480, 2087, 2228, 2288, 2343, 2469], '[8]': [838], '[9],': [843], 'introduce': [846], 'AI-based': [847], 'generative': [848, 871, 910], 'molecules.': [851, 2208], 'exemplified': [863, 1121, 1573], 'space,': [866], 'example,': [868], 'ChEMBL.': [869], 'learn': [873, 1487, 1511], 'distribution': [875], 'over': [876, 1136], 'molecules': [878, 892, 1147], 'dataset.': [881], 'From': [882], 'distribution,': [884], 'permit': [887], 'sampling': [889], 'novel': [891, 1308, 2677, 3332], 'learned': [900], 'more': [903, 1240, 1715, 1753, 1942], "'drug-like'.": [904], 'number': [907, 1454], 'neural': [909, 926, 1275, 1504, 2324, 2393, 2503], 'benchmarked': [916], 'design,': [919], 'recent': [921], 'work': [922, 943, 1105, 1859], 'concluding': [923], 'recurrent': [925, 2323, 2346], 'networks': [927, 1276, 1505, 2394, 2504, 3426], 'currently': [928], '[10].': [932], 'main': [935, 1397], 'remains': [940, 993, 1077, 1217, 1771], 'further': [942, 1594, 1653], 'field': [946], 'required.The': [947], 'active': [949, 1100, 1299, 1765], 'landscape': [950], 'research': [952, 1302, 1995, 3136], 'area': [955, 1101, 1300, 1661, 1763, 1773], 'suggests': [960], 'solution': [964], 'applications.': [969], 'Recent': [970], 'advances': [971, 1111, 1160, 1897, 2011], '(vide': [975], 'infra)': [976], 'undoubtedly': [978, 1645], 'assist': [979], 'task,': [982], 'additionally': [983], 'improved': [984], 'exploitation': [987], 'obstacle': [996], 'home': [1001], 'most': [1007, 1516], 'progress': [1010, 1710], 'synthesis': [1012, 1306, 1363], 'testing.': [1014], 'One': [1015, 1690], 'particular': [1016, 1116], 'arena': [1020], 'ability': [1023], 'reliable': [1026], 'biological': [1030, 2174, 2367], 'activity.Predictive': [1031], 'modelingFrom': [1032], 'origins': [1034], 'atomistic': [1036], 'theory,': [1037], 'chemists': [1038, 1317, 1542], 'endeavored': [1040], 'properties': [1044], 'requiring': [1048], 'synthesize': [1050, 1320, 1986], 'Alexander': [1053], 'Crum': [1054], 'Brown': [1055, 2136, 2160, 2187], 'stated': [1056], '1869,': [1058], 'physiological': [1060], 'response': [1061], 'compound': [1064, 1677], 'merely': [1066], 'function': [1068, 1076], 'constitution,': [1072], 'however': [1073], 'defining': [1074], 'challenging.': [1078], 'QSARs': [1079], 'relations': [1082], 'were': [1083, 1175], 'first': [1084, 1254, 1507], 'Hansch': [1087, 2357], 'Fujita': [1089, 2361], '1962,': [1091], 'since': [1093], 'time': [1095], 'remained': [1098], 'an': [1099, 1544, 1660, 1772, 1832, 2165], 'research.': [1103], 'QSAR': [1107, 1135, 2396], 'led': [1109], 'routine': [1114], 'physicochemical': [1117], 'predictions,': [1119], 'notably': [1120], 'ClogP,': [1123], 'calculating': [1125], 'octanol/water': [1127], 'partition': [1128, 2377], 'coefficient': [1129], '[11].Since': [1130], 'formal': [1132], 'advent': [1133], '50': [1137], 'years': [1138], 'ago,': [1139], 'numbers': [1141], 'modeling': [1143, 2634, 3041], 'techniques,': [1144, 1960], 'representations': [1145], 'volume': [1149], 'data': [1151, 1197, 1223, 1497, 1612, 1670, 2710], 'compute': [1153], 'resource': [1154], 'available': [1155, 1179], 'increased': [1157], 'significantly.': [1158], 'fields': [1165], 'mean': [1166], 'techniques': [1168], 'deep': [1171, 1257, 1503, 2091, 2345, 2502, 3031, 3174, 3328], 'previously': [1174], 'now': [1184, 1188, 1296, 1319, 1414], 'utilized.': [1186], 'We': [1187], 'access': [1190, 1227], 'quantities': [1193], 'together': [1198], 'measured': [1200], 'end': [1201, 1282, 1286], 'points': [1202, 1287], 'relevance,': [1204], 'possible': [1209], 'models.': [1213, 1727, 2526], 'there': [1215], 'still': [1216], 'limited': [1219], 'quantity': [1220], 'even': [1225, 1486, 1638, 1652, 1941, 1983], 'when': [1226], 'available,': [1229], 'quality': [1231, 1751], 'highly': [1233], 'variable.': [1234], 'Here,': [1235], 'expectation': [1237], 'modern': [1241, 1532], 'tackle': [1248], 'noisy': [1250], 'data.One': [1251], 'applications': [1255, 1955], 'prediction': [1262, 1294, 1527, 1749, 3037], 'result': [1266], 'Merck': [1269], 'activity': [1271, 2368], 'multitask': [1274], 'only': [1280, 1347, 1841], 'point,': [1283], '[12].': [1289], 'Deep': [1290, 2408, 2834], 'very': [1298], '[13].Synthesis': [1303], 'planningPlanning': [1304], 'requires': [1310, 1775], 'expertise,': [1311], 'experience': [1312], 'creativity.': [1314], 'Even': [1315], 'though': [1316], 'almost': [1321], 'everything': [1322], 'so': [1324, 1429], 'desire,': [1325], 'some': [1326, 1755], 'present': [1328], 'themselves': [1329], 'tough': [1331], 'nuts': [1332], 'crack.': [1334], 'In': [1335, 2138], 'addition,': [1336], 'de': [1337, 2231, 2254, 2291, 2686], 'easily': [1341], 'suggest': [1342], 'millions': [1343], 'offering': [1348], 'reasons': [1349], 'why': [1350], 'should': [1352, 1721], 'made': [1354, 1686, 1760], 'how': [1357, 1639, 1984], 'realized.': [1361], 'Computer-aided': [1362], 'planning': [1364], '(CASP)': [1365], 'both': [1369], 'situations:': [1370], 'providing': [1372], 'helping': [1376], 'prioritize': [1378], 'readily': [1383], 'synthesized.CASP': [1384], 'long': [1387], 'tradition,': [1388], 'starting': [1389], '1960s': [1392], '[14,15].': [1393], 'Ironically': [1394], 'however,': [1395, 1432], 'concept': [1398], 'developed': [1399], 'CASP,': [1401], 'working': [1402], 'backward': [1403], 'transformation': [1408], 'rules': [1409, 1456, 1489, 1518], 'heuristics,': [1411], 'retrosynthetic': [1417], 'analysis,': [1418], 'turned': [1419], 'out': [1420], 'tremendously': [1423], 'helpful': [1424], 'humans,': [1426], 'less': [1428], 'machines.Recently,': [1431], 'principled': [1433], 'headway': [1434], 'made.': [1437, 1620], 'Grzybowski': [1438], 'coworkers': [1440], 'reinvigorated': [1441], 'classic': [1443], 'idea': [1444], 'heuristic-based': [1446], 'letting': [1449], 'experts': [1450], 'code': [1451], 'propose': [1468], 'tractable': [1469], 'eight': [1472], 'medicinally': [1473, 2474], '[16].Going': [1476], 'further,': [1477], 'computer': [1484, 2479], 'reaction': [1496, 1526], 'expert': [1499, 2060, 3582], 'input': [1500], '[17].': [1501], 'Using': [1502, 1621], 'let': [1508], 'focus': [1513], 'promising': [1517, 1959], 'retroanalysis,': [1520], 'submitted': [1524], 'combination': [1529], 'Monte-Carlo': [1533], 'tree': [1534], 'algorithm.': [1536], 'double-blind': [1538], 'study,': [1539], 'average,': [1545], 'considered': [1546], 'generated': [1549], 'method': [1552], 'par': [1556], 'taken': [1559], 'literature.Feedback': [1562], 'loopMedicinal': [1563], 'projects': [1568], 'operate': [1569], 'feedback': [1571, 1592], 'loops,': [1572], 'classical': [1576], "'design–make–test'": [1577], 'cycle,': [1578], 'must': [1584], 'synthesized': [1586, 1680, 1723], 'tested': [1588, 1683], 'experimentally': [1589], 'decision': [1595], 'making.': [1596], 'Evidently,': [1597], 'relatively': [1601], 'slow': [1602], 'expensive.': [1604], 'It': [1605, 1796], 'may': [1606], 'take': [1607], 'weeks': [1608], 'experimental': [1611, 2965], 'decisions': [1617, 1666], 'described': [1623], 'above': [1624], "'Molecular": [1627], "design'": [1628], 'section': [1629], 'make': [1641, 1704, 1789, 1805, 1867], 'streamline': [1646, 1738], 'process.': [1648], 'what': [1650], 'improvement': [1654, 1729], 'could': [1655], 'made.Active': [1657], '[18]': [1664], 'next': [1669], 'point': [1671], '–': [1674, 1682], 'effectively': [1687], 'efficiently.': [1689], 'expected': [1693], 'strengths': [1694], 'predictions': [1705, 2955], 'project,': [1712], 'rapidly': [1716], 'improve': [1725, 1736, 1747, 1823], 'Such': [1728], 'thereby': [1734], 'much': [1752], 'rapidly.While': [1754], 'scientific': [1756], 'efforts': [1757], 'amount': [1778], 'investment': [1780], 'demonstrate': [1782], 'worth': [1784], 'prospectively': [1785], 'commit': [1787], 'test': [1791, 1869], 'identified': [1793], '[19].': [1795], 'confidence': [1801], 'experimentalists': [1803], 'meet': [1811], 'objectives': [1814], 'program,': [1819], 'likely': [1822], 'going': [1826], 'forward.': [1827], 'As': [1828], 'such,': [1829], 'bound': [1842], 'direct': [1845], 'importance': [1846], 'support': [1853], 'scientists': [1856], 'who': [1857], 'closely': [1860], 'need': [1865], 'we': [1873], 'increasingly': [1874], 'automate': [1875], 'certain': [1876], 'aspects': [1877], 'ensuring': [1882], 'humans': [1884], 'continue': [1885], 'heavily': [1888], 'involved': [1889], '[20].Conclusion': [1893], 'future': [1895, 3072], 'perspectiveRecent': [1896], 'returned': [1903], 'wilderness': [1910], 'years.': [1911], 'yet': [1919], 'bear': [1921], 'fruit': [1922], 'terms': [1924], 'progressed': [1928], 'market,': [1930], 'initial': [1931], 'reports': [1932], 'toward': [1934], 'belief': [1936], 'become': [1940], 'integral': [1943], 'than': [1949], 'hitherto': [1951], 'seen.': [1953], 'Through': [1954, 2748], 'shown': [1964], 'effectively,': [1974], 'areas': [1993], 'promised': [1998], 'times': [2000], 'before,': [2001], 'becoming': [2004], 'storm': [2007], 'reaching': [2013], 'apogee.Financial': [2015], 'competing': [2017, 3539], 'interests': [2018, 3540], 'disclosureThe': [2019, 3541], 'authors': [2020, 3542], 'affiliations': [2024, 3546], 'financial': [2026, 2035, 2039, 3548, 3557, 3561], 'involvement': [2027, 3549], 'any': [2029, 2691, 3551], 'organization': [2030, 3552], 'entity': [2032, 3554], 'conflict': [2040, 3562], 'subject': [2043, 3565], 'matter': [2044, 3566], 'materials': [2046, 3568], 'discussed': [2047, 3569], 'manuscript.': [2050, 3572], 'includes': [2052, 3574], 'employment,': [2053, 3575], 'consultancies,': [2054, 3576], 'honoraria,': [2055, 3577], 'stock': [2056, 3578], 'ownership': [2057, 3579], 'options,': [2059, 3581], 'testimony,': [2061, 3583], 'grants': [2062, 3584], 'patents': [2064, 3586], 'received': [2065, 3587], 'pending,': [2067, 3589], 'royalties.No': [2069, 3591], 'writing': [2070, 3592], 'assistance': [2071, 3593], 'utilized': 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[2547], '705–712': [2548], '(1995).Google': [2549], 'Scholar19': [2550], 'Reker': [2551], 'G.': [2554, 2571], 'Active-learning': [2555], 'strategies': [2556], 'computer-assisted': [2558], 'discovery.': [2560, 2574], 'Discov.': [2562, 2578], 'Today': [2563], '20(4),': [2564], '458–465': [2565], 'Scholar20': [2569], 'Automating': [2572], 'Nat.': [2575], 'Rev.': [2576], '17(2),': [2579], '97–113': [2580], 'ScholarFiguresReferencesRelatedDetailsCited': [2585], 'ByIntelligent': [2586], 'Design': [2588, 2979, 3198], 'Use': [2590], 'Cancer': [2592, 2757, 2926], 'Treatment:': [2593], 'Roles': [2595], 'Precision': [2599, 3205], 'Oncology': [2600], 'Targeting': [2602], 'Patient-Specific': [2603], 'Splicing': [2604], 'Profiles21': [2605], 'January': [2606, 2613, 2638, 3184], '2023The': [2607], 'era': [2608], 'high-quality': [2610], 'probes1': [2612], '2022': [2614, 2639, 2668, 2776, 2799, 2847, 2886], '|': [2615, 2640, 2669, 2697, 2777, 2800, 2848, 2887, 2915, 2969, 2997, 3020, 3045, 3119, 3143, 3186, 3223, 3297, 3318, 3337, 3359, 3400, 3418, 3445, 3478], 'RSC': [2616], 'Vol.': [2619, 2643, 2704, 2720, 2767, 2779, 2806, 2852, 2903, 2920, 2934, 2973, 2999, 3025, 3051, 3067, 3078, 3097, 3108, 3125, 3151, 3167, 3191, 3228, 3287, 3302, 3322, 3343, 3361, 3373, 3406, 3422, 3449, 3481, 3499, 3501], '13,': [2620, 2974], '12Systematic': [2622], 'review': [2623], 'Plasmodium': [2636], 'falciparum22': [2637], 'Diversity,': [2642], '26,': [2644, 3079, 3168], '6Machine': [2646], 'Learning': [2647, 2993, 3252, 3347], 'Artificial': [2649, 2727, 2734, 2754, 2872, 3266], 'Intelligence': [2650, 2735, 2755, 2771, 2833, 2924, 3155, 3195, 3203, 3267], 'Therapeutics': [2652], 'Development': [2655, 2945, 3384], 'Life': [2656], 'Cycle30': [2657, 3475], 'November': [2658, 2667, 2995, 3018, 3388], '2022Artificial': [2659], 'Intelligence:': [2660, 2873], 'Comprehensive': [2661], 'Overview': [2662], 'Pharma': [2665], 'Application22': [2666], 'Asian': [2670, 2888], 'Journal': [2671, 2698, 2889, 2916, 2970, 3021, 3145], 'Pharmacy': [2673], 'TechnologyTarget2DeNovoDrug:': [2675], 'programmatic': [2678], '-deep': [2683], 'interest11': [2694], 'March': [2695, 2846, 2885, 3263, 3335, 3476], '2021': [2696, 2914, 2968, 2996, 3019, 3044, 3118, 3142, 3185], 'Biomolecular': [2700], 'Structure': [2701], 'Dynamics,': [2703], '40,': [2705], '16Application': [2707], 'big': [2709], 'epidemic': [2715], 'surveillance': [2716], 'containmentIntelligent': [2718], 'Medicine,': [2719], '324From': [2721], 'Antiquity': [2722], 'Age': [2725], 'Intelligence30': [2728], 'September': [2729, 2775, 3043, 3532], '2022Role': [2730, 2752], 'Transcriptomics': [2732], 'Approaches': [2736], 'Selection': [2739], 'Bioactive': [2741], 'Compounds7': [2742], 'October': [2743, 2751, 3201, 3221, 3241], '2022Prediction': [2744], 'Toxicity': [2747], 'Machine': [2749], 'Learning7': [2750], 'Diagnosis': [2758], 'DevelopmentCombinatorial': [2761], 'Chemistry': [2762, 3188, 3243, 3300], 'High': [2764, 2859], 'Throughput': [2765, 2860], 'Screening,': [2766], '25,': [2768, 3374], '13Artificial': [2770], 'Biological': [2773], 'Sciences14': [2774], 'Life,': [2778], '12,': [2780], '9Synergy': [2782], 'between': [2783], 'natural': [2787], 'products': [2788], 'cheminformatics:': [2789], 'Application': [2790], 'anthraquinone': [2796], 'derivatives8': [2797], 'May': [2798, 2866, 2878, 3214, 3278], 'Chemical': [2801, 2918, 3046, 3095, 3189], 'Biology': [2802, 3047], 'Design,': [2805, 3050], '100,': [2807], '2Calculation': [2809], 'Exact': [2811], 'Shapley': [2812], 'Values': [2813], 'Vector': [2816], 'Machines': [2817], 'Tanimoto': [2819], 'Kernel': [2820], 'Enables': [2821], 'Model': [2822], 'InterpretationiScienceReformation': [2823], 'Healthcare': [2826], 'Sector': [2827], 'With': [2828, 3489], 'Innovation': [2829], 'Entrepreneurial': [2831], 'ApproachesArtificial': [2832], 'Exploration': [2835, 3460], 'Influential': [2837], 'Parameters': [2838], 'Physicochemical': [2840], 'Properties': [2841], 'Curcumin‐Loaded': [2843], 'Electrospun': [2844], 'Nanofibers13': [2845], 'Advanced': [2849], 'NanoBiomed': [2850], 'Research,': [2851], '2,': [2853, 3288], '6Design': [2855], 'Implementation': [2857], 'Screening': [2861], 'Assays': [2862], 'Discoveries25': [2865], '2022Transformation': [2867], 'Discovery': [2870, 2901, 2943, 3005, 3076, 3165, 3371, 3382], 'towards': [2871], 'Approach18': [2877], '2022ARTIFICIAL': [2879], 'INTELLIGENCE': [2880], 'IN': [2881], 'PHARMACY': [2882], 'DRUG': [2883], 'DESIGN7': [2884], 'Pharmaceutical': [2891], 'Clinical': [2893, 3236, 3271], 'ResearchEnhancing': [2894], 'intelligenceDrug': [2900], 'Today,': [2902, 3077, 3166, 3372], '27,': [2904], '4Artificial': [2906], 'intelligence:': [2907], 'sciences21': [2912], 'December': [2913, 3141], 'Sciences,': [2919], '134,': [2921], '1Artificial': [2923], 'DevelopmentRecent': [2928], 'Patents': [2929], 'Anti-Cancer': [2931], 'Discovery,': [2933, 3124, 3227, 3342, 3405], '17,': [2935], '1Harnessing': [2937], 'Space': [2939, 3378, 3459], 'Environment': [2940, 3379], 'New': [2947, 3386], 'Medicines8': [2948], 'April': [2949, 3159], '2022Probabilistic': [2950], 'Random': [2951], 'Forest': [2952], 'improves': [2953], 'bioactivity': [2954, 3036], 'close': [2956], 'threshold': [2960], 'taking': [2962], 'account': [2964], 'uncertainty19': [2966], 'August': [2967, 3416, 3527], 'Cheminformatics,': [2972], '1De': [2976], 'Caspase-6': [2981], 'Inhibitors': [2982], 'GRU-Based': [2985], 'Recurrent': [2986], 'Network': [2988], 'Combined': [2989], 'Transfer': [2992], 'Approach30': [2994], 'Pharmaceuticals,': [2998], '14,': [3000, 3407], '12An': [3002], 'Open': [3003], 'Competition:': [3006], 'Experimental': [3007], 'Validation': [3008], 'Predictive': [3010], 'Models': [3011], 'Series': [3014, 3488], 'Novel': [3016], 'Antimalarials8': [3017], '64,': [3026], '22The': [3028], 'rise': [3029], 'transformations': [3034], 'power': [3038, 3326], 'tools16': [3042], '98,': [3052, 3098], '5Application': [3054], 'HIV': [3062], 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