{"id":"https://openalex.org/W3083024963","doi":"https://doi.org/10.1186/s13321-020-00454-3","title":"DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach","display_name":"DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach","publication_year":2020,"publication_date":"2020-09-04","ids":{"openalex":"https://openalex.org/W3083024963","doi":"https://doi.org/10.1186/s13321-020-00454-3","mag":"3083024963","pmid":"https://pubmed.ncbi.nlm.nih.gov/33431037"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-020-00454-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00454-3","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00454-3","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00454-3","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5081004783","display_name":"Yash Khemchandani","orcid":"https://orcid.org/0000-0001-5645-3509"},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]},{"id":"https://openalex.org/I162827531","display_name":"Indian Institute of Technology Bombay","ror":"https://ror.org/02qyf5152","country_code":"IN","type":"education","lineage":["https://openalex.org/I162827531"]}],"countries":["GB","IN"],"is_corresponding":false,"raw_author_name":"Yash Khemchandani","raw_affiliation_strings":["Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK","Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra, 400 076, India"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK","institution_ids":["https://openalex.org/I146655781"]},{"raw_affiliation_string":"Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra, 400 076, India","institution_ids":["https://openalex.org/I162827531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111167124","display_name":"Stephen O\u2019Hagan","orcid":null},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stephen O\u2019Hagan","raw_affiliation_strings":["Dept of Chemistry, Manchester Institute of Biotechnology, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK"],"affiliations":[{"raw_affiliation_string":"Dept of Chemistry, Manchester Institute of Biotechnology, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK","institution_ids":["https://openalex.org/I28407311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091484246","display_name":"Soumitra Samanta","orcid":"https://orcid.org/0000-0003-2200-3061"},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Soumitra Samanta","raw_affiliation_strings":["Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK","institution_ids":["https://openalex.org/I146655781"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062241736","display_name":"Neil Swainston","orcid":"https://orcid.org/0000-0001-7020-1236"},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Neil Swainston","raw_affiliation_strings":["Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK","institution_ids":["https://openalex.org/I146655781"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051816210","display_name":"Timothy J. Roberts","orcid":"https://orcid.org/0000-0002-1464-0151"},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Timothy J. Roberts","raw_affiliation_strings":["Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK","institution_ids":["https://openalex.org/I146655781"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073503574","display_name":"Danushka Bollegala","orcid":"https://orcid.org/0000-0003-4476-7003"},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Danushka Bollegala","raw_affiliation_strings":["Dept of Computer Science, University of Liverpool, Ashton Building, Ashton Street, Liverpool, L69 3BX, UK"],"affiliations":[{"raw_affiliation_string":"Dept of Computer Science, University of Liverpool, Ashton Building, Ashton Street, Liverpool, L69 3BX, UK","institution_ids":["https://openalex.org/I146655781"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077370611","display_name":"Douglas B. Kell","orcid":"https://orcid.org/0000-0001-5838-7963"},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]},{"id":"https://openalex.org/I2801134892","display_name":"Novo Nordisk Foundation","ror":"https://ror.org/04txyc737","country_code":"DK","type":"facility","lineage":["https://openalex.org/I2801134892"]},{"id":"https://openalex.org/I96673099","display_name":"Technical University of Denmark","ror":"https://ror.org/04qtj9h94","country_code":"DK","type":"education","lineage":["https://openalex.org/I96673099"]}],"countries":["DK","GB"],"is_corresponding":true,"raw_author_name":"Douglas B. Kell","raw_affiliation_strings":["Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK. dbk@liv.ac.uk","The Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kemitorvet 200, Kgs, 2800, Lyngby, Denmark. dbk@liv.ac.uk","The Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kemitorvet 200, Kgs, 2800, Lyngby, Denmark"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Crown St, Liverpool, L69 7ZB, UK. dbk@liv.ac.uk","institution_ids":["https://openalex.org/I146655781"]},{"raw_affiliation_string":"The Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kemitorvet 200, Kgs, 2800, Lyngby, Denmark. dbk@liv.ac.uk","institution_ids":["https://openalex.org/I2801134892"]},{"raw_affiliation_string":"The Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kemitorvet 200, Kgs, 2800, Lyngby, Denmark","institution_ids":["https://openalex.org/I2801134892","https://openalex.org/I96673099"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5077370611"],"corresponding_institution_ids":["https://openalex.org/I146655781","https://openalex.org/I2801134892","https://openalex.org/I96673099"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":8.3742,"has_fulltext":true,"cited_by_count":76,"citation_normalized_percentile":{"value":0.98061191,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"12","issue":"1","first_page":"53","last_page":"53"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9912999868392944,"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/T11440","display_name":"Click Chemistry and Applications","score":0.9717000126838684,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7389320731163025},{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"Reinforcement learning","score":0.737571656703949},{"id":"https://openalex.org/keywords/convolution","display_name":"Convolution (computer science)","score":0.6532083749771118},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.6212207078933716},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.40537816286087036},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.37191176414489746},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.36605244874954224},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.06807628273963928}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7389320731163025},{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.737571656703949},{"id":"https://openalex.org/C45347329","wikidata":"https://www.wikidata.org/wiki/Q5166604","display_name":"Convolution (computer science)","level":3,"score":0.6532083749771118},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.6212207078933716},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.40537816286087036},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.37191176414489746},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.36605244874954224},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.06807628273963928}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-020-00454-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00454-3","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00454-3","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},{"id":"pmid:33431037","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33431037","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pure.atira.dk:publications/cdcd048e-9e1a-4246-9e3e-4ae8878ddc74","is_oa":true,"landing_page_url":"https://orbit.dtu.dk/en/publications/cdcd048e-9e1a-4246-9e3e-4ae8878ddc74","pdf_url":"https://orbit.dtu.dk/en/publications/cdcd048e-9e1a-4246-9e3e-4ae8878ddc74","source":{"id":"https://openalex.org/S4306400705","display_name":"Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I96673099","host_organization_name":"Technical University of Denmark","host_organization_lineage":["https://openalex.org/I96673099"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Khemchandani , Y , O'Hagan , S , Samanta , S , Swainston , N , Roberts , T J , Bollegala , D & Kell , D B 2020 , ' DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: A graph convolution and reinforcement learning approach ' , Journal of Cheminformatics , vol. 12 , no. 1 , 53 . https://doi.org/10.1186/s13321-020-00454-3","raw_type":"article"},{"id":"pmh:oai:doaj.org/article:2f1ad5496fe14e808d0dd23592b59458","is_oa":true,"landing_page_url":"https://doaj.org/article/2f1ad5496fe14e808d0dd23592b59458","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-17 (2020)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:7487898","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7487898","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-020-00454-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00454-3","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00454-3","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3497991083","display_name":"Sustainable Coatings by Rational Design (SusCoRD)","funder_award_id":"EP/S004963/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7888357551","display_name":null,"funder_award_id":"EP/S004963/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3083024963.pdf","grobid_xml":"https://content.openalex.org/works/W3083024963.grobid-xml"},"referenced_works_count":107,"referenced_works":["https://openalex.org/W1013989637","https://openalex.org/W1191599655","https://openalex.org/W1533861849","https://openalex.org/W1757990252","https://openalex.org/W1965364481","https://openalex.org/W1969487950","https://openalex.org/W1971133359","https://openalex.org/W1975147762","https://openalex.org/W1990467442","https://openalex.org/W1991590537","https://openalex.org/W1992156271","https://openalex.org/W2017254234","https://openalex.org/W2024610405","https://openalex.org/W2034475831","https://openalex.org/W2034549041","https://openalex.org/W2043014029","https://openalex.org/W2063021257","https://openalex.org/W2076063813","https://openalex.org/W2081050523","https://openalex.org/W2081868577","https://openalex.org/W2104733512","https://openalex.org/W2123676318","https://openalex.org/W2141058555","https://openalex.org/W2160592148","https://openalex.org/W2166478947","https://openalex.org/W2213443318","https://openalex.org/W2290847742","https://openalex.org/W2313748409","https://openalex.org/W2319112298","https://openalex.org/W2410846838","https://openalex.org/W2478294658","https://openalex.org/W2529996553","https://openalex.org/W2546302380","https://openalex.org/W2557283755","https://openalex.org/W2578240541","https://openalex.org/W2592725663","https://openalex.org/W2618625858","https://openalex.org/W2735246657","https://openalex.org/W2736137960","https://openalex.org/W2736601468","https://openalex.org/W2736805338","https://openalex.org/W2755098789","https://openalex.org/W2763220183","https://openalex.org/W2765224015","https://openalex.org/W2769484073","https://openalex.org/W2773987374","https://openalex.org/W2784270883","https://openalex.org/W2786565076","https://openalex.org/W2786722833","https://openalex.org/W2788657021","https://openalex.org/W2790608062","https://openalex.org/W2799915630","https://openalex.org/W2805177834","https://openalex.org/W2883583109","https://openalex.org/W2891443477","https://openalex.org/W2895677720","https://openalex.org/W2899248093","https://openalex.org/W2900694120","https://openalex.org/W2909535050","https://openalex.org/W2912212024","https://openalex.org/W2919115771","https://openalex.org/W2925830236","https://openalex.org/W2936443806","https://openalex.org/W2936578763","https://openalex.org/W2945644694","https://openalex.org/W2947950688","https://openalex.org/W2948162129","https://openalex.org/W2949986955","https://openalex.org/W2950128007","https://openalex.org/W2950838202","https://openalex.org/W2951784549","https://openalex.org/W2951934944","https://openalex.org/W2953128081","https://openalex.org/W2955727640","https://openalex.org/W2958636547","https://openalex.org/W2963445908","https://openalex.org/W2966357564","https://openalex.org/W2979285519","https://openalex.org/W2979603200","https://openalex.org/W2982596783","https://openalex.org/W2985931096","https://openalex.org/W2990351990","https://openalex.org/W2992072991","https://openalex.org/W2992586577","https://openalex.org/W2995422623","https://openalex.org/W2998473774","https://openalex.org/W2999554466","https://openalex.org/W3003906593","https://openalex.org/W3006485315","https://openalex.org/W3007300673","https://openalex.org/W3007309629","https://openalex.org/W3011286504","https://openalex.org/W3013169228","https://openalex.org/W3013657235","https://openalex.org/W3014339631","https://openalex.org/W3017088859","https://openalex.org/W3030068589","https://openalex.org/W3036527662","https://openalex.org/W3098269892","https://openalex.org/W3099414221","https://openalex.org/W3100157108","https://openalex.org/W3100751385","https://openalex.org/W3207106422","https://openalex.org/W4403459291","https://openalex.org/W6609581451","https://openalex.org/W6610423178","https://openalex.org/W6814003322"],"related_works":["https://openalex.org/W4306904969","https://openalex.org/W2138720691","https://openalex.org/W4362501864","https://openalex.org/W4380318855","https://openalex.org/W3084456289","https://openalex.org/W2024136090","https://openalex.org/W4391331176","https://openalex.org/W2031695474","https://openalex.org/W2586732548","https://openalex.org/W2964765435"],"abstract_inverted_index":{"We":[0,90,105],"address":[1],"the":[2,31,49,76,96,141],"problem":[3],"of":[4,52,75,99,145],"generating":[5,120],"novel":[6,121],"molecules":[7,77,101,122,146],"with":[8,125,130,147],"desired":[9],"interaction":[10],"properties":[11],"as":[12,38],"a":[13,45,69,112],"multi-objective":[14,113],"optimization":[15],"problem.":[16],"Interaction":[17],"binding":[18,23,97],"models":[19],"are":[20,36,61],"learned":[21],"from":[22],"data":[24],"using":[25,64],"graph":[26,70],"convolution":[27,71],"networks":[28],"(GCNs).":[29],"Since":[30],"experimentally":[32],"obtained":[33],"property":[34],"scores":[35,86],"recognised":[37],"having":[39],"potentially":[40],"gross":[41],"errors,":[42],"we":[43],"adopted":[44],"robust":[46],"loss":[47],"for":[48,119,132],"model.":[50],"Combinations":[51],"these":[53],"terms,":[54],"including":[55],"drug":[56],"likeness":[57],"and":[58],"synthetic":[59],"accessibility,":[60],"then":[62],"optimized":[63],"reinforcement":[65],"learning":[66],"based":[67,94],"on":[68,95],"policy":[72],"approach.":[73],"Some":[74],"generated,":[78],"while":[79],"legitimate":[80],"chemically,":[81],"can":[82],"have":[83],"excellent":[84],"drug-likeness":[85],"but":[87,128],"appear":[88],"unusual.":[89],"provide":[91],"an":[92],"example":[93],"potency":[98],"small":[100],"to":[102,110,140],"dopamine":[103,126],"transporters.":[104],"extend":[106],"our":[107],"method":[108,135],"successfully":[109],"use":[111],"reward":[114],"function,":[115],"in":[116,143],"this":[117],"case":[118],"that":[123],"bind":[124],"transporters":[127],"not":[129],"those":[131],"norepinephrine.":[133],"Our":[134],"should":[136],"be":[137],"generally":[138],"applicable":[139],"generation":[142],"silico":[144],"desirable":[148],"properties.":[149]},"counts_by_year":[{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":15},{"year":2022,"cited_by_count":18},{"year":2021,"cited_by_count":23},{"year":2020,"cited_by_count":2}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}