{"id":"https://openalex.org/W2886645617","doi":"https://doi.org/10.1145/3229710.3229731","title":"Accelerating Drugs Discovery with Deep Reinforcement Learning","display_name":"Accelerating Drugs Discovery with Deep Reinforcement Learning","publication_year":2018,"publication_date":"2018-07-31","ids":{"openalex":"https://openalex.org/W2886645617","doi":"https://doi.org/10.1145/3229710.3229731","mag":"2886645617"},"language":"en","primary_location":{"id":"doi:10.1145/3229710.3229731","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3229710.3229731","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 47th International Conference on Parallel Processing Companion","raw_type":"proceedings-article"},"type":"conference-paper","indexed_in":["crossref"],"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/A5101695256","display_name":"Antonio Serrano","orcid":"https://orcid.org/0000-0002-8121-5032"},"institutions":[{"id":"https://openalex.org/I68763199","display_name":"Universidad Cat\u00f3lica de Murcia","ror":"https://ror.org/05b1rsv17","country_code":"ES","type":"education","lineage":["https://openalex.org/I68763199"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Antonio Serrano","raw_affiliation_strings":["Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain","institution_ids":["https://openalex.org/I68763199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028232016","display_name":"Baldomero Imbern\u00f3n","orcid":"https://orcid.org/0000-0002-2758-8364"},"institutions":[{"id":"https://openalex.org/I68763199","display_name":"Universidad Cat\u00f3lica de Murcia","ror":"https://ror.org/05b1rsv17","country_code":"ES","type":"education","lineage":["https://openalex.org/I68763199"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Baldomero Imbern\u00f3n","raw_affiliation_strings":["Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain","institution_ids":["https://openalex.org/I68763199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037673215","display_name":"Horacio P\u00e9rez\u2010S\u00e1nchez","orcid":"https://orcid.org/0000-0003-4468-7898"},"institutions":[{"id":"https://openalex.org/I68763199","display_name":"Universidad Cat\u00f3lica de Murcia","ror":"https://ror.org/05b1rsv17","country_code":"ES","type":"education","lineage":["https://openalex.org/I68763199"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Horacio P\u00e9rez-S\u00e1nchez","raw_affiliation_strings":["Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain","institution_ids":["https://openalex.org/I68763199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088468258","display_name":"Jos\u00e9 M. Cecilia","orcid":"https://orcid.org/0000-0001-5648-214X"},"institutions":[{"id":"https://openalex.org/I68763199","display_name":"Universidad Cat\u00f3lica de Murcia","ror":"https://ror.org/05b1rsv17","country_code":"ES","type":"education","lineage":["https://openalex.org/I68763199"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 M. Cecilia","raw_affiliation_strings":["Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain","institution_ids":["https://openalex.org/I68763199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091232609","display_name":"Andr\u00e9s Bueno-Crespo","orcid":"https://orcid.org/0000-0003-1734-6852"},"institutions":[{"id":"https://openalex.org/I68763199","display_name":"Universidad Cat\u00f3lica de Murcia","ror":"https://ror.org/05b1rsv17","country_code":"ES","type":"education","lineage":["https://openalex.org/I68763199"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Andr\u00e9s Bueno-Crespo","raw_affiliation_strings":["Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain","institution_ids":["https://openalex.org/I68763199"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007832959","display_name":"Jos\u00e9 Luis Abell\u00e1n","orcid":"https://orcid.org/0000-0003-3550-720X"},"institutions":[{"id":"https://openalex.org/I68763199","display_name":"Universidad Cat\u00f3lica de Murcia","ror":"https://ror.org/05b1rsv17","country_code":"ES","type":"education","lineage":["https://openalex.org/I68763199"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 L. Abell\u00e1n","raw_affiliation_strings":["Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidad Cat\u00f3lica de Murcia (UCAM), Murcia, Spain","institution_ids":["https://openalex.org/I68763199"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I68763199"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"8"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9520999789237976,"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"}},{"id":"https://openalex.org/T11663","display_name":"Viral Infectious Diseases and Gene Expression in Insects","score":0.9470999836921692,"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/computer-science","display_name":"Computer science","score":0.753122091293335},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7367684245109558},{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"Reinforcement learning","score":0.6778527498245239},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6021707653999329},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5414460301399231},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5129039287567139},{"id":"https://openalex.org/keywords/schema","display_name":"Schema (genetic algorithms)","score":0.5123625993728638},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4108160734176636},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2208021879196167}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.753122091293335},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7367684245109558},{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.6778527498245239},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6021707653999329},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5414460301399231},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5129039287567139},{"id":"https://openalex.org/C52146309","wikidata":"https://www.wikidata.org/wiki/Q7431116","display_name":"Schema (genetic algorithms)","level":2,"score":0.5123625993728638},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4108160734176636},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2208021879196167},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3229710.3229731","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3229710.3229731","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 47th International Conference on Parallel Processing Companion","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":59,"referenced_works":["https://openalex.org/W41554520","https://openalex.org/W57243869","https://openalex.org/W74826915","https://openalex.org/W1019830208","https://openalex.org/W1592950931","https://openalex.org/W1595483645","https://openalex.org/W1757796397","https://openalex.org/W1974809008","https://openalex.org/W1985588649","https://openalex.org/W1986240377","https://openalex.org/W1995808589","https://openalex.org/W1999798000","https://openalex.org/W2001515828","https://openalex.org/W2013760445","https://openalex.org/W2016047921","https://openalex.org/W2016522142","https://openalex.org/W2032518125","https://openalex.org/W2046258407","https://openalex.org/W2050273205","https://openalex.org/W2063908367","https://openalex.org/W2076063813","https://openalex.org/W2088338354","https://openalex.org/W2096553377","https://openalex.org/W2112739286","https://openalex.org/W2121853844","https://openalex.org/W2121863487","https://openalex.org/W2134967712","https://openalex.org/W2145287260","https://openalex.org/W2145339207","https://openalex.org/W2155007355","https://openalex.org/W2158534713","https://openalex.org/W2161962235","https://openalex.org/W2176516200","https://openalex.org/W2213443318","https://openalex.org/W2257979135","https://openalex.org/W2279258283","https://openalex.org/W2295952321","https://openalex.org/W2306570595","https://openalex.org/W2313116527","https://openalex.org/W2344023930","https://openalex.org/W2488095201","https://openalex.org/W2535327675","https://openalex.org/W2575705757","https://openalex.org/W2580175322","https://openalex.org/W2600072887","https://openalex.org/W2604319603","https://openalex.org/W2606722458","https://openalex.org/W2610148085","https://openalex.org/W2618530766","https://openalex.org/W2745868649","https://openalex.org/W2751516180","https://openalex.org/W2766447205","https://openalex.org/W2767897789","https://openalex.org/W2790808809","https://openalex.org/W2919115771","https://openalex.org/W2949888546","https://openalex.org/W2963401755","https://openalex.org/W2964118262","https://openalex.org/W2998145016"],"related_works":["https://openalex.org/W3180887190","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2336040088","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2907597838"],"abstract_inverted_index":{"Clinical":[0],"research":[1,151],"can":[2],"be":[3,154],"remarkably":[4],"enhanced":[5],"making":[6],"use":[7],"of":[8,27,62,79,137],"virtual":[9,130],"screening":[10,131],"techniques":[11],"that":[12,37,59],"predicts":[13],"how":[14],"ligands":[15],"interact":[16],"with":[17,99],"pharmacological":[18],"receptors.":[19],"This":[20],"accelerates":[21],"the":[22,63,77,93,100,111,116,121,134,167],"long":[23],"and":[24,42,140,159],"expensive":[25],"process":[26],"finding":[28],"new":[29],"drugs.":[30],"Current":[31],"methods":[32],"often":[33],"involve":[34],"computer":[35],"clusters":[36],"require":[38],"high":[39],"computational":[40],"cost":[41],"several":[43],"programming":[44],"models.":[45],"As":[46],"an":[47,103,162],"alternative":[48,164],"to":[49,76,86,91,96,114,118,153,156,165],"alleviate":[50],"these":[51],"problems,":[52],"we":[53],"developed":[54],"DQN-Docking,":[55],"a":[56,73,88,125],"novel":[57],"approach":[58],"takes":[60],"advantage":[61],"latest":[64],"breakthroughs":[65],"achieved":[66],"in":[67,120],"deep":[68],"reinforcement":[69],"learning":[70],"by":[71,102],"applying":[72],"Deep":[74,108],"Q-Network":[75,109],"context":[78],"protein-ligand":[80],"docking":[81,143],"prediction.":[82],"The":[83],"goal":[84],"is":[85],"design":[87],"system":[89],"able":[90],"\"teach\"":[92],"agent--the":[94],"ligand--how":[95],"successfully":[97],"couple":[98],"receptor":[101],"iterative":[104],"trial-and-error":[105],"process.":[106],"A":[107],"estimates":[110],"Q-value":[112],"function":[113],"guide":[115],"agent":[117],"move":[119],"environment,":[122],"while":[123],"METADOCK,":[124],"parallel":[126],"metaheuristic":[127],"schema":[128],"for":[129],"methods,":[132],"provides":[133],"resulting":[135],"state":[136],"those":[138],"movements":[139],"its":[141],"corresponding":[142],"score.":[144],"Preliminary":[145],"results":[146],"seem":[147],"promising":[148],"but":[149],"more":[150],"needs":[152],"conducted":[155],"refine":[157],"DQN-Docking":[158],"make":[160],"it":[161],"effective":[163],"solve":[166],"molecular":[168],"Docking":[169],"problem.":[170]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2}],"updated_date":"2026-07-14T23:27:15.235271","created_date":"2025-10-10T00:00:00"}
