{"id":"https://openalex.org/W2805002767","doi":"https://doi.org/10.1021/acs.jcim.7b00690","title":"Reinforced Adversarial Neural Computer for <i>de Novo</i> Molecular Design","display_name":"Reinforced Adversarial Neural Computer for <i>de Novo</i> Molecular Design","publication_year":2018,"publication_date":"2018-05-15","ids":{"openalex":"https://openalex.org/W2805002767","doi":"https://doi.org/10.1021/acs.jcim.7b00690","mag":"2805002767","pmid":"https://pubmed.ncbi.nlm.nih.gov/29762023"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00690","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00690","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00690","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00690","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Eugene Lane","orcid":"https://orcid.org/0000-0002-3012-9708"},"institutions":[{"id":"https://openalex.org/I173089394","display_name":"ITMO University","ror":"https://ror.org/04txgxn49","country_code":"RU","type":"education","lineage":["https://openalex.org/I173089394"]},{"id":"https://openalex.org/I3017401281","display_name":"Raytheon Technologies (Finland)","ror":"https://ror.org/057a9rf33","country_code":"FI","type":"company","lineage":["https://openalex.org/I1306686416","https://openalex.org/I3017401281"]},{"id":"https://openalex.org/I4210115926","display_name":"MEI Pharma (United States)","ror":"https://ror.org/02bgfrc80","country_code":"US","type":"company","lineage":["https://openalex.org/I4210115926"]},{"id":"https://openalex.org/I4210118119","display_name":"Insilicos (United States)","ror":"https://ror.org/02p5qdz58","country_code":"US","type":"company","lineage":["https://openalex.org/I4210118119"]},{"id":"https://openalex.org/I4401200273","display_name":"Insilico Medicine (United States)","ror":"https://ror.org/01mz2wq83","country_code":null,"type":"company","lineage":["https://openalex.org/I4401200273"]}],"countries":["FI","RU","US"],"is_corresponding":true,"raw_author_name":"Eugene Lane","raw_affiliation_strings":["Computer Technologies Lab","ITMO University","Insilico Medicine, Inc","Pharma.AI Department","Computer Technologies Lab, ITMO University, St. Petersburg 197101, Russia","Pharma.AI Department, Insilico Medicine, Inc, Baltimore, Maryland 21218, United States"],"raw_orcid":"https://orcid.org/0000-0002-3012-9708","affiliations":[{"raw_affiliation_string":"Computer Technologies Lab","institution_ids":["https://openalex.org/I3017401281"]},{"raw_affiliation_string":"ITMO University","institution_ids":["https://openalex.org/I173089394"]},{"raw_affiliation_string":"Insilico Medicine, Inc","institution_ids":["https://openalex.org/I4210118119"]},{"raw_affiliation_string":"Pharma.AI Department","institution_ids":["https://openalex.org/I4210115926"]},{"raw_affiliation_string":"Computer Technologies Lab, ITMO University, St. Petersburg 197101, Russia","institution_ids":["https://openalex.org/I173089394"]},{"raw_affiliation_string":"Pharma.AI Department, Insilico Medicine, Inc, Baltimore, Maryland 21218, United States","institution_ids":["https://openalex.org/I4401200273"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007961564","display_name":"Arip Asadulaev","orcid":"https://orcid.org/0000-0002-2581-935X"},"institutions":[{"id":"https://openalex.org/I173089394","display_name":"ITMO University","ror":"https://ror.org/04txgxn49","country_code":"RU","type":"education","lineage":["https://openalex.org/I173089394"]},{"id":"https://openalex.org/I3017401281","display_name":"Raytheon Technologies (Finland)","ror":"https://ror.org/057a9rf33","country_code":"FI","type":"company","lineage":["https://openalex.org/I1306686416","https://openalex.org/I3017401281"]}],"countries":["FI","RU"],"is_corresponding":false,"raw_author_name":"Arip Asadulaev","raw_affiliation_strings":["Computer Technologies Lab","ITMO University","Computer Technologies Lab, ITMO University, St. Petersburg 197101, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer Technologies Lab","institution_ids":["https://openalex.org/I3017401281"]},{"raw_affiliation_string":"ITMO University","institution_ids":["https://openalex.org/I173089394"]},{"raw_affiliation_string":"Computer Technologies Lab, ITMO University, St. Petersburg 197101, Russia","institution_ids":["https://openalex.org/I173089394"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050327613","display_name":"Yan A. Ivanenkov","orcid":"https://orcid.org/0000-0002-8968-0879"},"institutions":[{"id":"https://openalex.org/I153845743","display_name":"Moscow Institute of Physics and Technology","ror":"https://ror.org/00v0z9322","country_code":"RU","type":"education","lineage":["https://openalex.org/I153845743"]},{"id":"https://openalex.org/I4210112273","display_name":"Institute of Biochemistry and Genetics of Ufa Scientific Centre","ror":"https://ror.org/02a9vnt59","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210112273","https://openalex.org/I4210129690"]},{"id":"https://openalex.org/I4210115926","display_name":"MEI Pharma (United States)","ror":"https://ror.org/02bgfrc80","country_code":"US","type":"company","lineage":["https://openalex.org/I4210115926"]},{"id":"https://openalex.org/I4210118119","display_name":"Insilicos (United States)","ror":"https://ror.org/02p5qdz58","country_code":"US","type":"company","lineage":["https://openalex.org/I4210118119"]},{"id":"https://openalex.org/I4401200273","display_name":"Insilico Medicine (United States)","ror":"https://ror.org/01mz2wq83","country_code":null,"type":"company","lineage":["https://openalex.org/I4401200273"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Yan Ivanenkov","raw_affiliation_strings":["Insilico Medicine, Inc","Institute of Biochemistry and Genetics Russian Academy of Science (IBG RAS), Ufa Scientific Centre, Oktyabrya Prospekt 71, 450054, Ufa, Russian Federation","Moscow Institute of Physics and Technology (State University), 9 Institutskiy lane, Dolgoprudny City, Moscow Region, 141700, Russian Federation","Pharma.AI Department","Pharma.AI Department, Insilico Medicine, Inc, Baltimore, Maryland 21218, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Insilico Medicine, Inc","institution_ids":["https://openalex.org/I4210118119"]},{"raw_affiliation_string":"Institute of Biochemistry and Genetics Russian Academy of Science (IBG RAS), Ufa Scientific Centre, Oktyabrya Prospekt 71, 450054, Ufa, Russian Federation","institution_ids":["https://openalex.org/I4210112273"]},{"raw_affiliation_string":"Moscow Institute of Physics and Technology (State University), 9 Institutskiy lane, Dolgoprudny City, Moscow Region, 141700, Russian Federation","institution_ids":["https://openalex.org/I153845743"]},{"raw_affiliation_string":"Pharma.AI Department","institution_ids":["https://openalex.org/I4210115926"]},{"raw_affiliation_string":"Pharma.AI Department, Insilico Medicine, Inc, Baltimore, Maryland 21218, United States","institution_ids":["https://openalex.org/I4401200273"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083789823","display_name":"Vladimir Aladinskiy","orcid":"https://orcid.org/0000-0002-3976-3991"},"institutions":[{"id":"https://openalex.org/I153845743","display_name":"Moscow Institute of Physics and Technology","ror":"https://ror.org/00v0z9322","country_code":"RU","type":"education","lineage":["https://openalex.org/I153845743"]},{"id":"https://openalex.org/I4210115926","display_name":"MEI Pharma (United States)","ror":"https://ror.org/02bgfrc80","country_code":"US","type":"company","lineage":["https://openalex.org/I4210115926"]},{"id":"https://openalex.org/I4210118119","display_name":"Insilicos (United States)","ror":"https://ror.org/02p5qdz58","country_code":"US","type":"company","lineage":["https://openalex.org/I4210118119"]},{"id":"https://openalex.org/I4401200273","display_name":"Insilico Medicine (United States)","ror":"https://ror.org/01mz2wq83","country_code":null,"type":"company","lineage":["https://openalex.org/I4401200273"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Vladimir Aladinskiy","raw_affiliation_strings":["Insilico Medicine, Inc","Moscow Institute of Physics and Technology (State University), 9 Institutskiy lane, Dolgoprudny City, Moscow Region, 141700, Russian Federation","Pharma.AI Department","Pharma.AI Department, Insilico Medicine, Inc, Baltimore, Maryland 21218, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Insilico Medicine, Inc","institution_ids":["https://openalex.org/I4210118119"]},{"raw_affiliation_string":"Moscow Institute of Physics and Technology (State University), 9 Institutskiy lane, Dolgoprudny City, Moscow Region, 141700, Russian Federation","institution_ids":["https://openalex.org/I153845743"]},{"raw_affiliation_string":"Pharma.AI Department","institution_ids":["https://openalex.org/I4210115926"]},{"raw_affiliation_string":"Pharma.AI Department, Insilico Medicine, Inc, Baltimore, Maryland 21218, United States","institution_ids":["https://openalex.org/I4401200273"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065990295","display_name":"Benjam\u00edn S\u00e1nchez-Lengeling","orcid":"https://orcid.org/0000-0002-1116-1745"},"institutions":[{"id":"https://openalex.org/I136199984","display_name":"Harvard University","ror":"https://ror.org/03vek6s52","country_code":"US","type":"education","lineage":["https://openalex.org/I136199984"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Benjamin Sanchez-Lengeling","raw_affiliation_strings":["Chemistry and Chemical Biology Department, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02143, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry and Chemical Biology Department, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02143, United States","institution_ids":["https://openalex.org/I136199984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071495561","display_name":"Al\u00e1n Aspuru\u2010Guzik","orcid":"https://orcid.org/0000-0002-8277-4434"},"institutions":[{"id":"https://openalex.org/I109736498","display_name":"Canadian Institute for Advanced Research","ror":"https://ror.org/01sdtdd95","country_code":"CA","type":"facility","lineage":["https://openalex.org/I109736498"]},{"id":"https://openalex.org/I136199984","display_name":"Harvard University","ror":"https://ror.org/03vek6s52","country_code":"US","type":"education","lineage":["https://openalex.org/I136199984"]},{"id":"https://openalex.org/I4210155100","display_name":"Inspire Institute","ror":"https://ror.org/049ktr581","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210155100"]}],"countries":["CA","US"],"is_corresponding":false,"raw_author_name":"Al\u00e1n Aspuru-Guzik","raw_affiliation_strings":["Biologically-Inspired Solar Energy Program","Canadian Institute for Advanced Research (CIFAR)","Chemistry and Chemical Biology Department, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02143, United States","Biologically-Inspired Solar Energy Program, Canadian Institute for Advanced Research (CIFAR), Toronto, Ontario M5S 1M1, Canada"],"raw_orcid":"https://orcid.org/0000-0002-8277-4434","affiliations":[{"raw_affiliation_string":"Biologically-Inspired Solar Energy Program","institution_ids":["https://openalex.org/I4210155100"]},{"raw_affiliation_string":"Canadian Institute for Advanced Research (CIFAR)","institution_ids":["https://openalex.org/I109736498"]},{"raw_affiliation_string":"Chemistry and Chemical Biology Department, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02143, United States","institution_ids":["https://openalex.org/I136199984"]},{"raw_affiliation_string":"Biologically-Inspired Solar Energy Program, Canadian Institute for Advanced Research (CIFAR), Toronto, Ontario M5S 1M1, Canada","institution_ids":["https://openalex.org/I109736498"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5036742375","display_name":"Alex Zhavoronkov","orcid":"https://orcid.org/0000-0001-7067-8966"},"institutions":[{"id":"https://openalex.org/I1337826666","display_name":"Buck Institute for Research on Aging","ror":"https://ror.org/050sv4x28","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1337826666"]},{"id":"https://openalex.org/I4210115926","display_name":"MEI Pharma (United States)","ror":"https://ror.org/02bgfrc80","country_code":"US","type":"company","lineage":["https://openalex.org/I4210115926"]},{"id":"https://openalex.org/I4210118119","display_name":"Insilicos (United States)","ror":"https://ror.org/02p5qdz58","country_code":"US","type":"company","lineage":["https://openalex.org/I4210118119"]},{"id":"https://openalex.org/I4401200273","display_name":"Insilico Medicine (United States)","ror":"https://ror.org/01mz2wq83","country_code":null,"type":"company","lineage":["https://openalex.org/I4401200273"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Alex Zhavoronkov","raw_affiliation_strings":["Insilico Medicine, Inc","Pharma.AI Department","The Buck Institute for Research on Aging, 8001 Redwood Boulevard, Novato, California 94945, United States","Pharma.AI Department, Insilico Medicine, Inc, Baltimore, Maryland 21218, United States"],"raw_orcid":"https://orcid.org/0000-0001-7067-8966","affiliations":[{"raw_affiliation_string":"Insilico Medicine, Inc","institution_ids":["https://openalex.org/I4210118119"]},{"raw_affiliation_string":"Pharma.AI Department","institution_ids":["https://openalex.org/I4210115926"]},{"raw_affiliation_string":"The Buck Institute for Research on Aging, 8001 Redwood Boulevard, Novato, California 94945, United States","institution_ids":["https://openalex.org/I1337826666"]},{"raw_affiliation_string":"Pharma.AI Department, Insilico Medicine, Inc, Baltimore, Maryland 21218, United States","institution_ids":["https://openalex.org/I4401200273"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5036742375"],"corresponding_institution_ids":["https://openalex.org/I1337826666","https://openalex.org/I173089394","https://openalex.org/I3017401281","https://openalex.org/I4210115926","https://openalex.org/I4210118119","https://openalex.org/I4401200273"],"apc_list":null,"apc_paid":null,"fwci":35.852,"has_fulltext":false,"cited_by_count":389,"citation_normalized_percentile":{"value":0.99845288,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"58","issue":"6","first_page":"1194","last_page":"1204"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9807999730110168,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.932699978351593,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.7247356176376343},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7171283960342407},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.6129341125488281},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6030591726303101},{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"Reinforcement learning","score":0.5333319306373596},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.4890938401222229},{"id":"https://openalex.org/keywords/generator","display_name":"Generator (circuit theory)","score":0.4814269244670868},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4763655662536621},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.4702151119709015},{"id":"https://openalex.org/keywords/adversarial-system","display_name":"Adversarial system","score":0.449435830116272},{"id":"https://openalex.org/keywords/differentiable-function","display_name":"Differentiable function","score":0.44678157567977905},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.44198206067085266},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.41300588846206665},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3528631031513214},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3179987072944641},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.15820154547691345},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.13247045874595642}],"concepts":[{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.7247356176376343},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7171283960342407},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.6129341125488281},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6030591726303101},{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.5333319306373596},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.4890938401222229},{"id":"https://openalex.org/C2780992000","wikidata":"https://www.wikidata.org/wiki/Q17016113","display_name":"Generator (circuit theory)","level":3,"score":0.4814269244670868},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4763655662536621},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.4702151119709015},{"id":"https://openalex.org/C37736160","wikidata":"https://www.wikidata.org/wiki/Q1801315","display_name":"Adversarial system","level":2,"score":0.449435830116272},{"id":"https://openalex.org/C202615002","wikidata":"https://www.wikidata.org/wiki/Q783507","display_name":"Differentiable function","level":2,"score":0.44678157567977905},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.44198206067085266},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.41300588846206665},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3528631031513214},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3179987072944641},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.15820154547691345},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.13247045874595642},{"id":"https://openalex.org/C163258240","wikidata":"https://www.wikidata.org/wiki/Q25342","display_name":"Power (physics)","level":2,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004867","descriptor_name":"Equipment Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004867","descriptor_name":"Equipment Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004867","descriptor_name":"Equipment Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004867","descriptor_name":"Equipment Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.7b00690","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00690","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00690","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:29762023","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29762023","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.7b00690","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00690","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00690","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.5799999833106995}],"awards":[{"id":"https://openalex.org/G3198887125","display_name":null,"funder_award_id":"20.9907.2017/VU","funder_id":"https://openalex.org/F4320321912","funder_display_name":"Ministry of Education and Science of the Russian Federation"}],"funders":[{"id":"https://openalex.org/F4320321912","display_name":"Ministry of Education and Science of the Russian Federation","ror":"https://ror.org/00ghqgy32"},{"id":"https://openalex.org/F4320324240","display_name":"Tata Steel","ror":"https://ror.org/001wtjx27"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W2805002767.pdf"},"referenced_works_count":33,"referenced_works":["https://openalex.org/W146380808","https://openalex.org/W1981385111","https://openalex.org/W1988037271","https://openalex.org/W2007602613","https://openalex.org/W2016438001","https://openalex.org/W2027482274","https://openalex.org/W2034549041","https://openalex.org/W2041686943","https://openalex.org/W2064675550","https://openalex.org/W2107845562","https://openalex.org/W2117819606","https://openalex.org/W2170492999","https://openalex.org/W2202400632","https://openalex.org/W2213443318","https://openalex.org/W2273267066","https://openalex.org/W2306570595","https://openalex.org/W2311607323","https://openalex.org/W2397757171","https://openalex.org/W2489040988","https://openalex.org/W2489720698","https://openalex.org/W2517582793","https://openalex.org/W2530887700","https://openalex.org/W2565050364","https://openalex.org/W2594328795","https://openalex.org/W2610148085","https://openalex.org/W2753588101","https://openalex.org/W2765224015","https://openalex.org/W2766761250","https://openalex.org/W2784177911","https://openalex.org/W2919115771","https://openalex.org/W2964268978","https://openalex.org/W4248063885","https://openalex.org/W4252520800"],"related_works":["https://openalex.org/W2973074952","https://openalex.org/W4283395020","https://openalex.org/W4320732452","https://openalex.org/W135095951","https://openalex.org/W4286980196","https://openalex.org/W4385588199","https://openalex.org/W3199987505","https://openalex.org/W4385760073","https://openalex.org/W2600435468","https://openalex.org/W2324927567"],"abstract_inverted_index":{"In":[0,35,210],"silico":[1],"modeling":[2],"is":[3,31,158],"a":[4,76,80,85,194,221],"crucial":[5],"milestone":[6],"in":[7,16,27,109,182],"modern":[8],"drug":[9,139],"design":[10,57],"and":[11,71,153,176,219,228],"development.":[12],"Although":[13],"computer-aided":[14],"approaches":[15],"this":[17,28,36,212],"field":[18],"are":[19],"well-studied,":[20],"the":[21,33,54,65,96,121,126,141,165,168,179,183],"application":[22],"of":[23,58,87,98,125,143,167,178],"deep":[24,42],"learning":[25,73],"methods":[26],"research":[29],"area":[30],"at":[32],"beginning.":[34],"work,":[37],"we":[38],"present":[39],"an":[40,99],"original":[41],"neural":[43,82,88],"network":[44,68],"(DNN)":[45],"architecture":[46],"named":[47],"RANC":[48,78,118,157,188],"(Reinforced":[49],"Adversarial":[50],"Neural":[51],"Computer)":[52],"for":[53],"de":[55],"novo":[56],"novel":[59,200,227],"small-molecule":[60],"organic":[61],"structures":[62,162],"based":[63],"on":[64,120],"generative":[66],"adversarial":[67,110],"(GAN)":[69],"paradigm":[70],"reinforcement":[72],"(RL).":[74],"As":[75],"generator":[77],"uses":[79],"differentiable":[81],"computer":[83],"(DNC),":[84],"category":[86],"networks,":[89],"with":[90,202,226],"increased":[91],"generation":[92],"capabilities":[93],"due":[94],"to":[95,138,160,198,216],"addition":[97],"explicit":[100],"memory":[101],"bank,":[102],"which":[103],"can":[104,189],"mitigate":[105],"common":[106],"problems":[107],"found":[108],"settings.":[111],"The":[112],"comparative":[113],"results":[114],"have":[115],"shown":[116],"that":[117,163],"trained":[119],"SMILES":[122,180],"string":[123],"representation":[124],"molecules":[127,201],"outperforms":[128],"its":[129],"first":[130],"DNN-based":[131],"counterpart":[132],"ORGANIC":[133],"by":[134],"several":[135],"metrics":[136],"relevant":[137],"discovery:":[140],"number":[142],"unique":[144],"structures,":[145],"passing":[146],"medicinal":[147],"chemistry":[148],"filters":[149],"(MCFs),":[150],"Muegge":[151],"criteria,":[152],"high":[154],"QED":[155],"scores.":[156],"able":[159],"generate":[161],"match":[164],"distributions":[166],"key":[169],"chemical":[170,223],"features/descriptors":[171],"(e.g.,":[172],"MW,":[173],"logP,":[174],"TPSA)":[175],"lengths":[177],"strings":[181],"training":[184],"data":[185],"set.":[186],"Therefore,":[187],"be":[190],"reasonably":[191],"regarded":[192],"as":[193],"promising":[195],"starting":[196],"point":[197],"develop":[199],"activity":[203],"against":[204],"different":[205],"biological":[206],"targets":[207],"or":[208],"pathways.":[209],"addition,":[211],"approach":[213],"allows":[214],"scientists":[215],"save":[217],"time":[218],"covers":[220],"broad":[222],"space":[224],"populated":[225],"diverse":[229],"compounds.":[230]},"counts_by_year":[{"year":2026,"cited_by_count":15},{"year":2025,"cited_by_count":30},{"year":2024,"cited_by_count":48},{"year":2023,"cited_by_count":67},{"year":2022,"cited_by_count":38},{"year":2021,"cited_by_count":67},{"year":2020,"cited_by_count":68},{"year":2019,"cited_by_count":43},{"year":2018,"cited_by_count":11},{"year":2017,"cited_by_count":1}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2018-06-01T00:00:00"}
