{"id":"https://openalex.org/W4200150297","doi":"https://doi.org/10.1021/acs.jcim.1c01341","title":"MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating Rewards","display_name":"MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating Rewards","publication_year":2021,"publication_date":"2021-12-06","ids":{"openalex":"https://openalex.org/W4200150297","doi":"https://doi.org/10.1021/acs.jcim.1c01341","pmid":"https://pubmed.ncbi.nlm.nih.gov/34866384"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c01341","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01341","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5050287607","display_name":"Manan Goel","orcid":null},"institutions":[{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Manan Goel","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032, India","institution_ids":["https://openalex.org/I64189192"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028366688","display_name":"Shampa Raghunathan","orcid":"https://orcid.org/0000-0002-8872-4411"},"institutions":[{"id":"https://openalex.org/I4210164565","display_name":"Mahindra University","ror":"https://ror.org/05751b994","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210164565"]},{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Shampa Raghunathan","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032, India","\u00c9cole Centrale School of Engineering, Mahindra University, Hyderabad 500 043, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032, India","institution_ids":["https://openalex.org/I64189192"]},{"raw_affiliation_string":"\u00c9cole Centrale School of Engineering, Mahindra University, Hyderabad 500 043, India","institution_ids":["https://openalex.org/I4210164565"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061746697","display_name":"Siddhartha Laghuvarapu","orcid":"https://orcid.org/0000-0002-1269-3778"},"institutions":[{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Siddhartha Laghuvarapu","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032, India","institution_ids":["https://openalex.org/I64189192"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5034329125","display_name":"U. Deva Priyakumar","orcid":"https://orcid.org/0000-0001-7114-3955"},"institutions":[{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"U. Deva Priyakumar","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032, India"],"raw_orcid":"https://orcid.org/0000-0001-7114-3955","affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032, India","institution_ids":["https://openalex.org/I64189192"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5034329125"],"corresponding_institution_ids":["https://openalex.org/I64189192"],"apc_list":null,"apc_paid":null,"fwci":4.9965,"has_fulltext":false,"cited_by_count":43,"citation_normalized_percentile":{"value":0.95752976,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"61","issue":"12","first_page":"5815","last_page":"5826"},"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":0.9787999987602234,"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/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9262999892234802,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"Reinforcement learning","score":0.8414991497993469},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7130656838417053},{"id":"https://openalex.org/keywords/combing","display_name":"Combing","score":0.5905876159667969},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5062500834465027},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.48307541012763977},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.41841214895248413},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.11364391446113586}],"concepts":[{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.8414991497993469},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7130656838417053},{"id":"https://openalex.org/C2778952367","wikidata":"https://www.wikidata.org/wiki/Q3491532","display_name":"Combing","level":2,"score":0.5905876159667969},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5062500834465027},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.48307541012763977},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.41841214895248413},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.11364391446113586},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012201","descriptor_name":"Reward","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012201","descriptor_name":"Reward","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012201","descriptor_name":"Reward","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":"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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.1c01341","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01341","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:34866384","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34866384","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":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.5099999904632568}],"awards":[{"id":"https://openalex.org/G4029429351","display_name":null,"funder_award_id":"SR/WOS-A/CS-19/2018 (G)","funder_id":"https://openalex.org/F4320320719","funder_display_name":"Department of Science and Technology, Ministry of Science and Technology, India"},{"id":"https://openalex.org/G5657607645","display_name":null,"funder_award_id":"CVD/2020/000343","funder_id":"https://openalex.org/F4320334771","funder_display_name":"Science and Engineering Research Board"}],"funders":[{"id":"https://openalex.org/F4320307102","display_name":"Intel Corporation","ror":"https://ror.org/01ek73717"},{"id":"https://openalex.org/F4320320719","display_name":"Department of Science and Technology, Ministry of Science and Technology, India","ror":"https://ror.org/0101xrq71"},{"id":"https://openalex.org/F4320334771","display_name":"Science and Engineering Research Board","ror":"https://ror.org/03ffdsr55"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W1597211359","https://openalex.org/W1971375063","https://openalex.org/W1975147762","https://openalex.org/W1992156271","https://openalex.org/W2034549041","https://openalex.org/W2100143869","https://openalex.org/W2105668062","https://openalex.org/W2112411768","https://openalex.org/W2130479394","https://openalex.org/W2176516200","https://openalex.org/W2529996553","https://openalex.org/W2580919858","https://openalex.org/W2594183968","https://openalex.org/W2618625858","https://openalex.org/W2765224015","https://openalex.org/W2773987374","https://openalex.org/W2777416523","https://openalex.org/W2884430236","https://openalex.org/W2888450108","https://openalex.org/W2900090807","https://openalex.org/W2901476322","https://openalex.org/W2912171584","https://openalex.org/W2913059114","https://openalex.org/W2913351693","https://openalex.org/W2947835681","https://openalex.org/W2956961449","https://openalex.org/W2963609389","https://openalex.org/W2972741532","https://openalex.org/W2985931096","https://openalex.org/W2991736596","https://openalex.org/W2999044305","https://openalex.org/W3011701533","https://openalex.org/W3023126697","https://openalex.org/W3043969542","https://openalex.org/W3083024963","https://openalex.org/W3090171308","https://openalex.org/W3090915092","https://openalex.org/W3098306883","https://openalex.org/W3100751385","https://openalex.org/W3111995631","https://openalex.org/W3120361527","https://openalex.org/W3125566655","https://openalex.org/W3129166671","https://openalex.org/W3130227682","https://openalex.org/W3133523400","https://openalex.org/W3143491409","https://openalex.org/W3165603781","https://openalex.org/W3185720802","https://openalex.org/W3198763526","https://openalex.org/W4225775361","https://openalex.org/W4241811150","https://openalex.org/W4297951436"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W4387369504","https://openalex.org/W3046775127","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W3107602296","https://openalex.org/W4364306694","https://openalex.org/W4312192474"],"abstract_inverted_index":{"The":[0],"design":[1],"of":[2,42,58,111,155,160,175],"new":[3],"inhibitors":[4],"for":[5,54,72],"novel":[6,134],"targets":[7],"is":[8,95,146],"a":[9,51,84,133,157,171],"very":[10],"important":[11],"problem":[12],"especially":[13],"in":[14,39,136],"the":[15,19,40,65,124,138,144,152],"current":[16],"scenario":[17],"with":[18,60,104,123,177],"world":[20],"being":[21,140],"plagued":[22],"by":[23],"COVID-19.":[24],"Conventional":[25],"approaches":[26],"such":[27],"as":[28],"high-throughput":[29],"virtual":[30],"screening":[31],"require":[32],"extensive":[33],"combing":[34],"through":[35],"existing":[36],"data":[37],"sets":[38],"hope":[41],"finding":[43],"possible":[44],"matches.":[45],"In":[46,149],"this":[47,163],"study,":[48],"we":[49,130],"propose":[50],"computational":[52],"strategy":[53,135,164],"de":[55],"novo":[56],"generation":[57],"molecules":[59,74,94,103,176],"high":[61],"binding":[62,125],"affinities":[63],"to":[64,91,100,142,151,169],"specified":[66],"target":[67],"and":[68,118],"other":[69],"desirable":[70,105,178],"properties":[71,106],"druglike":[73,93],"using":[75,83,97],"reinforcement":[76,98],"learning.":[77],"A":[78],"deep":[79],"generative":[80],"model":[81],"built":[82],"stack-augmented":[85],"recurrent":[86],"neural":[87],"network":[88],"initially":[89],"trained":[90],"generate":[92,170],"optimized":[96],"learning":[99],"start":[101],"generating":[102],"like":[107],"LogP,":[108],"quantitative":[109],"estimate":[110],"drug":[112],"likeliness,":[113],"topological":[114],"polar":[115],"surface":[116],"area,":[117],"hydration":[119],"free":[120],"energy":[121],"along":[122],"affinity.":[126],"For":[127],"multiobjective":[128],"optimization,":[129],"have":[131],"devised":[132],"which":[137],"property":[139],"used":[141],"calculate":[143],"reward":[145],"changed":[147],"periodically.":[148],"comparison":[150],"conventional":[153],"approach":[154],"taking":[156],"weighted":[158],"sum":[159],"all":[161],"rewards,":[162],"shows":[165],"an":[166],"enhanced":[167],"ability":[168],"significantly":[172],"higher":[173],"number":[174],"properties.":[179]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":12},{"year":2023,"cited_by_count":14},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
