{"id":"https://openalex.org/W4394581738","doi":"https://doi.org/10.1007/s10994-024-06519-w","title":"Utilizing reinforcement learning for de novo drug design","display_name":"Utilizing reinforcement learning for de novo drug design","publication_year":2024,"publication_date":"2024-04-08","ids":{"openalex":"https://openalex.org/W4394581738","doi":"https://doi.org/10.1007/s10994-024-06519-w"},"language":"en","primary_location":{"id":"doi:10.1007/s10994-024-06519-w","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10994-024-06519-w","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10994-024-06519-w.pdf","source":{"id":"https://openalex.org/S62148650","display_name":"Machine Learning","issn_l":"0885-6125","issn":["0885-6125","1573-0565"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10994-024-06519-w.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5021208329","display_name":"Hampus Gummesson Svensson","orcid":"https://orcid.org/0000-0003-0765-1837"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]},{"id":"https://openalex.org/I66862912","display_name":"Chalmers University of Technology","ror":"https://ror.org/040wg7k59","country_code":"SE","type":"education","lineage":["https://openalex.org/I66862912"]},{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Hampus Gummesson Svensson","raw_affiliation_strings":["Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg, Gothenburg, Sweden","Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912","https://openalex.org/I881427289"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051401603","display_name":"Christian Tyrchan","orcid":"https://orcid.org/0000-0002-6470-984X"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Christian Tyrchan","raw_affiliation_strings":["Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076975589","display_name":"Ola Engkvist","orcid":"https://orcid.org/0000-0003-4970-6461"},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]},{"id":"https://openalex.org/I66862912","display_name":"Chalmers University of Technology","ror":"https://ror.org/040wg7k59","country_code":"SE","type":"education","lineage":["https://openalex.org/I66862912"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ola Engkvist","raw_affiliation_strings":["Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg, Gothenburg, Sweden","Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912","https://openalex.org/I881427289"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103015876","display_name":"Morteza Haghir Chehreghani","orcid":"https://orcid.org/0000-0002-2912-7422"},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]},{"id":"https://openalex.org/I66862912","display_name":"Chalmers University of Technology","ror":"https://ror.org/040wg7k59","country_code":"SE","type":"education","lineage":["https://openalex.org/I66862912"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Morteza Haghir Chehreghani","raw_affiliation_strings":["Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912","https://openalex.org/I881427289"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5021208329"],"corresponding_institution_ids":["https://openalex.org/I4210143795","https://openalex.org/I66862912","https://openalex.org/I881427289"],"apc_list":{"value":2390,"currency":"EUR","value_usd":2990},"apc_paid":{"value":2390,"currency":"EUR","value_usd":2990},"fwci":9.8333,"has_fulltext":true,"cited_by_count":28,"citation_normalized_percentile":{"value":0.98593263,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"113","issue":"7","first_page":"4811","last_page":"4843"},"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/T11053","display_name":"Process Optimization and Integration","score":0.95660001039505,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.944100022315979,"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/reinforcement-learning","display_name":"Reinforcement learning","score":0.7360809445381165},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4909971058368683},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4308670163154602},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4263285994529724},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.330208957195282},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.13176724314689636},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.07881376147270203}],"concepts":[{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.7360809445381165},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4909971058368683},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4308670163154602},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4263285994529724},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.330208957195282},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.13176724314689636},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.07881376147270203}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1007/s10994-024-06519-w","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10994-024-06519-w","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10994-024-06519-w.pdf","source":{"id":"https://openalex.org/S62148650","display_name":"Machine Learning","issn_l":"0885-6125","issn":["0885-6125","1573-0565"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning","raw_type":"journal-article"},{"id":"pmh:oai:research.chalmers.se:540717","is_oa":false,"landing_page_url":"https://research.chalmers.se/en/publication/540717","pdf_url":null,"source":{"id":"https://openalex.org/S4306402469","display_name":"Chalmers Research (Chalmers University of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I66862912","host_organization_name":"Chalmers University of Technology","host_organization_lineage":["https://openalex.org/I66862912"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":""}],"best_oa_location":{"id":"doi:10.1007/s10994-024-06519-w","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10994-024-06519-w","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10994-024-06519-w.pdf","source":{"id":"https://openalex.org/S62148650","display_name":"Machine Learning","issn_l":"0885-6125","issn":["0885-6125","1573-0565"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G8683756101","display_name":null,"funder_award_id":"support","funder_id":"https://openalex.org/F4320322327","funder_display_name":"Knut och Alice Wallenbergs Stiftelse"}],"funders":[{"id":"https://openalex.org/F4320321523","display_name":"Chalmers Tekniska H\u00f6gskola","ror":"https://ror.org/040wg7k59"},{"id":"https://openalex.org/F4320322327","display_name":"Knut och Alice Wallenbergs Stiftelse","ror":"https://ror.org/004hzzk67"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4394581738.pdf"},"referenced_works_count":33,"referenced_works":["https://openalex.org/W1975147762","https://openalex.org/W2041686943","https://openalex.org/W2060531713","https://openalex.org/W2064675550","https://openalex.org/W2096541451","https://openalex.org/W2260756217","https://openalex.org/W2268755124","https://openalex.org/W2529996553","https://openalex.org/W2580289839","https://openalex.org/W2610148085","https://openalex.org/W2766736793","https://openalex.org/W2786722833","https://openalex.org/W2786785157","https://openalex.org/W2790808809","https://openalex.org/W2805177834","https://openalex.org/W2900694120","https://openalex.org/W2909240409","https://openalex.org/W2916534270","https://openalex.org/W2937307539","https://openalex.org/W2959938226","https://openalex.org/W2962266129","https://openalex.org/W3019734328","https://openalex.org/W3022153309","https://openalex.org/W3040246664","https://openalex.org/W3094686696","https://openalex.org/W3103098434","https://openalex.org/W3104768135","https://openalex.org/W3108004614","https://openalex.org/W3112858573","https://openalex.org/W3203630539","https://openalex.org/W4212774754","https://openalex.org/W4300861533","https://openalex.org/W6780404908"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W3046775127","https://openalex.org/W3107602296","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W4364306694","https://openalex.org/W4312192474","https://openalex.org/W4283697347","https://openalex.org/W4210805261"],"abstract_inverted_index":{"Abstract":[0],"Deep":[1],"learning-based":[2],"approaches":[3],"for":[4,29,46,50,103,124,176],"generating":[5],"novel":[6,33,76],"drug":[7,53,179],"molecules":[8,34,77,102,115,150],"with":[9],"specific":[10],"properties":[11],"have":[12,25],"gained":[13],"a":[14,43,158],"lot":[15],"of":[16,32,141,148,157],"interest":[17],"in":[18],"the":[19,83,105,139,143,155],"last":[20],"few":[21],"years.":[22],"Recent":[23],"studies":[24],"demonstrated":[26],"promising":[27],"performance":[28,122],"string-based":[30],"generation":[31],"utilizing":[35],"reinforcement":[36,48,63,173],"learning.":[37],"In":[38,127],"this":[39],"paper,":[40],"we":[41,56],"develop":[42],"unified":[44],"framework":[45,167],"using":[47],"learning":[49,64,174],"de":[51,177],"novo":[52,178],"design,":[54],"wherein":[55],"systematically":[57],"study":[58],"various":[59,172],"on-":[60],"and":[61,66,100,133,146],"off-policy":[62,136],"algorithms":[65,137],"replay":[67],"buffers":[68],"to":[69,74,79,94,120,170],"learn":[70],"an":[71,117,165],"RNN-based":[72],"policy":[73,106],"generate":[75],"predicted":[78],"be":[80],"active":[81,149],"against":[82],"dopamine":[84],"receptor":[85],"DRD2.":[86],"Our":[87,162],"findings":[88],"suggest":[89],"that":[90],"it":[91],"is":[92,110],"advantageous":[93],"use":[95],"at":[96,116,154],"least":[97],"both":[98],"top-scoring":[99],"low-scoring":[101,134],"updating":[104],"when":[107,129],"structural":[108,144],"diversity":[109,145],"essential.":[111],"Using":[112],"all":[113],"generated":[114],"iteration":[118],"seems":[119],"enhance":[121],"stability":[123],"on-policy":[125],"algorithms.":[126],"addition,":[128],"replaying":[130],"high,":[131],"intermediate,":[132],"molecules,":[135],"display":[138],"potential":[140],"improving":[142],"number":[147],"generated,":[151],"but":[152],"possibly":[153],"cost":[156],"longer":[159],"exploration":[160],"phase.":[161],"work":[163],"provides":[164],"open-source":[166],"enabling":[168],"researchers":[169],"investigate":[171],"methods":[175],"design.":[180]},"counts_by_year":[{"year":2026,"cited_by_count":8},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1}],"updated_date":"2026-03-26T15:22:09.906841","created_date":"2025-10-10T00:00:00"}
