{"id":"https://openalex.org/W4412125706","doi":"https://doi.org/10.1021/acs.jcim.5c00641","title":"Generative Deep Learning for de Novo Drug Design\u2500A Chemical Space Odyssey","display_name":"Generative Deep Learning for de Novo Drug Design\u2500A Chemical Space Odyssey","publication_year":2025,"publication_date":"2025-07-09","ids":{"openalex":"https://openalex.org/W4412125706","doi":"https://doi.org/10.1021/acs.jcim.5c00641","pmid":"https://pubmed.ncbi.nlm.nih.gov/40632942"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00641","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00641","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"review","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.5c00641","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5015409355","display_name":"R\u0131za \u00d6z\u00e7elik","orcid":"https://orcid.org/0000-0002-4052-9721"},"institutions":[{"id":"https://openalex.org/I4210149433","display_name":"Institute for Complex Systems","ror":"https://ror.org/05rcgef49","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210149433","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I83019370","display_name":"Eindhoven University of Technology","ror":"https://ror.org/02c2kyt77","country_code":"NL","type":"education","lineage":["https://openalex.org/I83019370"]}],"countries":["IT","NL"],"is_corresponding":true,"raw_author_name":"R\u0131za \u00d6z\u00e7elik","raw_affiliation_strings":["Department of Biomedical Engineering, Institute for Complex Molecular System (ICMS) and Eindhoven AI Systems Institute (EAISI)","Eindhoven University of Technology"],"raw_orcid":"https://orcid.org/0000-0002-4052-9721","affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Institute for Complex Molecular System (ICMS) and Eindhoven AI Systems Institute (EAISI)","institution_ids":["https://openalex.org/I4210149433"]},{"raw_affiliation_string":"Eindhoven University of Technology","institution_ids":["https://openalex.org/I83019370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047766593","display_name":"Helena Brinkmann","orcid":"https://orcid.org/0009-0003-8865-442X"},"institutions":[{"id":"https://openalex.org/I4210149433","display_name":"Institute for Complex Systems","ror":"https://ror.org/05rcgef49","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210149433","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I83019370","display_name":"Eindhoven University of Technology","ror":"https://ror.org/02c2kyt77","country_code":"NL","type":"education","lineage":["https://openalex.org/I83019370"]}],"countries":["IT","NL"],"is_corresponding":false,"raw_author_name":"Helena Brinkmann","raw_affiliation_strings":["Department of Biomedical Engineering, Institute for Complex Molecular System (ICMS) and Eindhoven AI Systems Institute (EAISI)","Eindhoven University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Institute for Complex Molecular System (ICMS) and Eindhoven AI Systems Institute (EAISI)","institution_ids":["https://openalex.org/I4210149433"]},{"raw_affiliation_string":"Eindhoven University of Technology","institution_ids":["https://openalex.org/I83019370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045984933","display_name":"Emanuele Criscuolo","orcid":"https://orcid.org/0000-0001-8165-2243"},"institutions":[{"id":"https://openalex.org/I4210149433","display_name":"Institute for Complex Systems","ror":"https://ror.org/05rcgef49","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210149433","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I83019370","display_name":"Eindhoven University of Technology","ror":"https://ror.org/02c2kyt77","country_code":"NL","type":"education","lineage":["https://openalex.org/I83019370"]}],"countries":["IT","NL"],"is_corresponding":false,"raw_author_name":"Emanuele Criscuolo","raw_affiliation_strings":["Department of Biomedical Engineering, Institute for Complex Molecular System (ICMS) and Eindhoven AI Systems Institute (EAISI)","Eindhoven University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Institute for Complex Molecular System (ICMS) and Eindhoven AI Systems Institute (EAISI)","institution_ids":["https://openalex.org/I4210149433"]},{"raw_affiliation_string":"Eindhoven University of Technology","institution_ids":["https://openalex.org/I83019370"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078946433","display_name":"Francesca Grisoni","orcid":"https://orcid.org/0000-0001-8552-6615"},"institutions":[{"id":"https://openalex.org/I4210149433","display_name":"Institute for Complex Systems","ror":"https://ror.org/05rcgef49","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210149433","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I83019370","display_name":"Eindhoven University of Technology","ror":"https://ror.org/02c2kyt77","country_code":"NL","type":"education","lineage":["https://openalex.org/I83019370"]}],"countries":["IT","NL"],"is_corresponding":false,"raw_author_name":"Francesca Grisoni","raw_affiliation_strings":["Department of Biomedical Engineering, Institute for Complex Molecular System (ICMS) and Eindhoven AI Systems Institute (EAISI)","Eindhoven University of Technology"],"raw_orcid":"https://orcid.org/0000-0001-8552-6615","affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Institute for Complex Molecular System (ICMS) and Eindhoven AI Systems Institute (EAISI)","institution_ids":["https://openalex.org/I4210149433"]},{"raw_affiliation_string":"Eindhoven University of Technology","institution_ids":["https://openalex.org/I83019370"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5015409355"],"corresponding_institution_ids":["https://openalex.org/I4210149433","https://openalex.org/I83019370"],"apc_list":null,"apc_paid":null,"fwci":20.9165,"has_fulltext":true,"cited_by_count":17,"citation_normalized_percentile":{"value":0.99448895,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"65","issue":"14","first_page":"7352","last_page":"7372"},"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":0.9975000023841858,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9684000015258789,"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":0.8493682146072388},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.784821629524231},{"id":"https://openalex.org/keywords/transformative-learning","display_name":"Transformative learning","score":0.7220797538757324},{"id":"https://openalex.org/keywords/generative-design","display_name":"Generative Design","score":0.6504945755004883},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6186434030532837},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.503654420375824},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.5005810260772705},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4945225417613983},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.44351309537887573},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.4146738350391388},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.40574902296066284},{"id":"https://openalex.org/keywords/cognitive-science","display_name":"Cognitive science","score":0.3518839478492737},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.14120399951934814},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.13066774606704712},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12964987754821777},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.09723716974258423}],"concepts":[{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.8493682146072388},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.784821629524231},{"id":"https://openalex.org/C70587473","wikidata":"https://www.wikidata.org/wiki/Q7834111","display_name":"Transformative learning","level":2,"score":0.7220797538757324},{"id":"https://openalex.org/C184408114","wikidata":"https://www.wikidata.org/wiki/Q1502022","display_name":"Generative Design","level":3,"score":0.6504945755004883},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6186434030532837},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.503654420375824},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5005810260772705},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4945225417613983},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.44351309537887573},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.4146738350391388},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.40574902296066284},{"id":"https://openalex.org/C188147891","wikidata":"https://www.wikidata.org/wiki/Q147638","display_name":"Cognitive science","level":1,"score":0.3518839478492737},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.14120399951934814},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.13066774606704712},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12964987754821777},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.09723716974258423},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.0},{"id":"https://openalex.org/C19417346","wikidata":"https://www.wikidata.org/wiki/Q7922","display_name":"Pedagogy","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"score":0.0}],"mesh":[{"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":"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":"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":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.5c00641","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00641","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40632942","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40632942","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},{"id":"pmh:oai:pure.tue.nl:openaire_cris_publications/c22bed8f-6100-45e5-9fa6-7af183f9f7ff","is_oa":true,"landing_page_url":"https://research.tue.nl/en/publications/c22bed8f-6100-45e5-9fa6-7af183f9f7ff","pdf_url":"https://pure.tue.nl/ws/files/363866318/_z_elik-et-al-2025-generative-deep-learning-for-de-novo-drug-design-a-chemical-space-odyssey.pdf","source":{"id":"https://openalex.org/S4406922641","display_name":"TU/e Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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":"\u00d6z\u00e7elik, R, Brinkmann, H, Criscuolo, E & Grisoni, F 2025, 'Generative Deep Learning for de Novo Drug Design : A Chemical Space Odyssey', Journal of Chemical Information and Modeling, vol. 65, no. 14, pp. 7352-7372. https://doi.org/10.1021/acs.jcim.5c00641","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:pubmedcentral.nih.gov:12308806","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12308806","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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 Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.5c00641","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00641","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4866335649","display_name":null,"funder_award_id":"101077879","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G6718316144","display_name":null,"funder_award_id":"101077879","funder_id":"https://openalex.org/F4320338335","funder_display_name":"H2020 European Research Council"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321651","display_name":"Technische Universiteit Eindhoven","ror":"https://ror.org/02c2kyt77"},{"id":"https://openalex.org/F4320338335","display_name":"H2020 European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":295,"referenced_works":["https://openalex.org/W162633409","https://openalex.org/W1592238003","https://openalex.org/W1703910647","https://openalex.org/W1924770834","https://openalex.org/W1957783344","https://openalex.org/W1965555277","https://openalex.org/W1969921890","https://openalex.org/W1971069133","https://openalex.org/W1971865159","https://openalex.org/W1975147762","https://openalex.org/W1981276685","https://openalex.org/W1988037271","https://openalex.org/W1991690636","https://openalex.org/W1992060924","https://openalex.org/W1995616574","https://openalex.org/W2003494512","https://openalex.org/W2014952106","https://openalex.org/W2017254234","https://openalex.org/W2019926612","https://openalex.org/W2027822693","https://openalex.org/W2034549041","https://openalex.org/W2059375438","https://openalex.org/W2060531713","https://openalex.org/W2064028659","https://openalex.org/W2064675550","https://openalex.org/W2080635178","https://openalex.org/W2088226047","https://openalex.org/W2093265335","https://openalex.org/W2114704115","https://openalex.org/W2117996566","https://openalex.org/W2128084896","https://openalex.org/W2128245586","https://openalex.org/W2145707967","https://openalex.org/W2157491247","https://openalex.org/W2160592148","https://openalex.org/W2169678694","https://openalex.org/W2200017991","https://openalex.org/W2320034101","https://openalex.org/W2345198528","https://openalex.org/W2508767729","https://openalex.org/W2529996553","https://openalex.org/W2559655401","https://openalex.org/W2578240541","https://openalex.org/W2593632281","https://openalex.org/W2594183968","https://openalex.org/W2594328795","https://openalex.org/W2604296437","https://openalex.org/W2610148085","https://openalex.org/W2612690371","https://openalex.org/W2618625858","https://openalex.org/W2747592475","https://openalex.org/W2783658781","https://openalex.org/W2784270883","https://openalex.org/W2789913372","https://openalex.org/W2887447356","https://openalex.org/W2891868449","https://openalex.org/W2895677720","https://openalex.org/W2896457183","https://openalex.org/W2897337442","https://openalex.org/W2900694120","https://openalex.org/W2914635984","https://openalex.org/W2915175970","https://openalex.org/W2919115771","https://openalex.org/W2925830236","https://openalex.org/W2949986955","https://openalex.org/W2952181316","https://openalex.org/W2955727640","https://openalex.org/W2962764460","https://openalex.org/W2962764565","https://openalex.org/W2963445908","https://openalex.org/W2969980075","https://openalex.org/W2970127283","https://openalex.org/W2971690404","https://openalex.org/W2989615256","https://openalex.org/W2990537780","https://openalex.org/W2991736596","https://openalex.org/W2992586577","https://openalex.org/W2992752586","https://openalex.org/W2994860160","https://openalex.org/W2998571806","https://openalex.org/W3005353977","https://openalex.org/W3005669732","https://openalex.org/W3009321976","https://openalex.org/W3011286504","https://openalex.org/W3011727199","https://openalex.org/W3014154196","https://openalex.org/W3015572666","https://openalex.org/W3022153309","https://openalex.org/W3023042104","https://openalex.org/W3023922110","https://openalex.org/W3025593963","https://openalex.org/W3027975282","https://openalex.org/W3034806393","https://openalex.org/W3036527662","https://openalex.org/W3045928028","https://openalex.org/W3086078626","https://openalex.org/W3088265803","https://openalex.org/W3094553402","https://openalex.org/W3094771832","https://openalex.org/W3099414221","https://openalex.org/W3101155908","https://openalex.org/W3103098434","https://openalex.org/W3104956673","https://openalex.org/W3108822599","https://openalex.org/W3109968741","https://openalex.org/W3112858573","https://openalex.org/W3116865743","https://openalex.org/W3119872582","https://openalex.org/W3123901912","https://openalex.org/W3126954028","https://openalex.org/W3127493072","https://openalex.org/W3152642460","https://openalex.org/W3157775920","https://openalex.org/W3158535672","https://openalex.org/W3174777205","https://openalex.org/W3185391990","https://openalex.org/W3185671814","https://openalex.org/W3208515103","https://openalex.org/W3209056694","https://openalex.org/W3209374680","https://openalex.org/W3209416355","https://openalex.org/W3212359550","https://openalex.org/W3213354351","https://openalex.org/W3215957353","https://openalex.org/W4205455490","https://openalex.org/W4206367183","https://openalex.org/W4213151958","https://openalex.org/W4214868967","https://openalex.org/W4220701080","https://openalex.org/W4220798957","https://openalex.org/W4220887735","https://openalex.org/W4221138292","https://openalex.org/W4221149941","https://openalex.org/W4221160839","https://openalex.org/W4221161486","https://openalex.org/W4224311800","https://openalex.org/W4226360315","https://openalex.org/W4229027120","https://openalex.org/W4255375128","https://openalex.org/W4281479398","https://openalex.org/W4281619372","https://openalex.org/W4281720176","https://openalex.org/W4283032374","https://openalex.org/W4283586469","https://openalex.org/W4286850188","https://openalex.org/W4287325738","https://openalex.org/W4289436753","https://openalex.org/W4297179162","https://openalex.org/W4297951436","https://openalex.org/W4298185360","https://openalex.org/W4300861533","https://openalex.org/W4306754767","https://openalex.org/W4307311012","https://openalex.org/W4308733509","https://openalex.org/W4308756095","https://openalex.org/W4308988941","https://openalex.org/W4309047034","https://openalex.org/W4309656728","https://openalex.org/W4309933669","https://openalex.org/W4310420099","https://openalex.org/W4310603653","https://openalex.org/W4311415873","https://openalex.org/W4313703391","https://openalex.org/W4313880353","https://openalex.org/W4315767347","https://openalex.org/W4318486595","https://openalex.org/W4318952054","https://openalex.org/W4319066443","https://openalex.org/W4319164354","https://openalex.org/W4319458186","https://openalex.org/W4321442428","https://openalex.org/W4321769975","https://openalex.org/W4323650483","https://openalex.org/W4324129241","https://openalex.org/W4327486712","https://openalex.org/W4327564965","https://openalex.org/W4361000628","https://openalex.org/W4361198756","https://openalex.org/W4361989906","https://openalex.org/W4362522288","https://openalex.org/W4362589790","https://openalex.org/W4362655746","https://openalex.org/W4362716857","https://openalex.org/W4365442601","https://openalex.org/W4365597205","https://openalex.org/W4366462849","https://openalex.org/W4367625386","https://openalex.org/W4376167555","https://openalex.org/W4376632842","https://openalex.org/W4378071155","https://openalex.org/W4378219995","https://openalex.org/W4378802816","https://openalex.org/W4379087187","https://openalex.org/W4381715392","https://openalex.org/W4384007461","https://openalex.org/W4384925227","https://openalex.org/W4385605881","https://openalex.org/W4385684148","https://openalex.org/W4386498912","https://openalex.org/W4386862116","https://openalex.org/W4386862205","https://openalex.org/W4387687199","https://openalex.org/W4387688071","https://openalex.org/W4388730075","https://openalex.org/W4388855368","https://openalex.org/W4389472086","https://openalex.org/W4389696354","https://openalex.org/W4389818585","https://openalex.org/W4390671573","https://openalex.org/W4390724514","https://openalex.org/W4390789080","https://openalex.org/W4390992182","https://openalex.org/W4391138303","https://openalex.org/W4391272197","https://openalex.org/W4391660409","https://openalex.org/W4391774618","https://openalex.org/W4392015344","https://openalex.org/W4392019344","https://openalex.org/W4392351844","https://openalex.org/W4392596618","https://openalex.org/W4392653998","https://openalex.org/W4393038273","https://openalex.org/W4393097303","https://openalex.org/W4393154902","https://openalex.org/W4393181728","https://openalex.org/W4393317648","https://openalex.org/W4393721150","https://openalex.org/W4393866501","https://openalex.org/W4394711270","https://openalex.org/W4394941934","https://openalex.org/W4394994059","https://openalex.org/W4395481566","https://openalex.org/W4399013804","https://openalex.org/W4399151590","https://openalex.org/W4399175418","https://openalex.org/W4399511876","https://openalex.org/W4399794600","https://openalex.org/W4400410081","https://openalex.org/W4400435053","https://openalex.org/W4400860798","https://openalex.org/W4400876473","https://openalex.org/W4401478512","https://openalex.org/W4402027346","https://openalex.org/W4402441163","https://openalex.org/W4402926983","https://openalex.org/W4403388347","https://openalex.org/W4403546527","https://openalex.org/W4403570743","https://openalex.org/W4403571009","https://openalex.org/W4403574726","https://openalex.org/W4403836322","https://openalex.org/W4403891981","https://openalex.org/W4403920371","https://openalex.org/W4404396541","https://openalex.org/W4404404582","https://openalex.org/W4404480129","https://openalex.org/W4404610749","https://openalex.org/W4405194591","https://openalex.org/W4405253367","https://openalex.org/W4405452026","https://openalex.org/W4405454695","https://openalex.org/W4405471472","https://openalex.org/W4405861818","https://openalex.org/W4405957482","https://openalex.org/W4406191560","https://openalex.org/W4406316394","https://openalex.org/W4406319145","https://openalex.org/W4406385470","https://openalex.org/W4406492255","https://openalex.org/W4406679533","https://openalex.org/W4406706843","https://openalex.org/W4406728167","https://openalex.org/W4406946019","https://openalex.org/W4406999737","https://openalex.org/W4407029894","https://openalex.org/W4407091384","https://openalex.org/W4407092871","https://openalex.org/W4407152690","https://openalex.org/W4407155164","https://openalex.org/W4407386181","https://openalex.org/W4407590260","https://openalex.org/W4407590534","https://openalex.org/W4407679583","https://openalex.org/W4408084231","https://openalex.org/W4408184658","https://openalex.org/W4408201870","https://openalex.org/W4408293149","https://openalex.org/W4408341773","https://openalex.org/W4408503939","https://openalex.org/W4408690205","https://openalex.org/W4408778161","https://openalex.org/W4408967875","https://openalex.org/W6911011898","https://openalex.org/W6947872611","https://openalex.org/W6967493937"],"related_works":["https://openalex.org/W4301024388","https://openalex.org/W2326080043","https://openalex.org/W775311126","https://openalex.org/W4300030714","https://openalex.org/W4391334978","https://openalex.org/W1517876498","https://openalex.org/W4365211920","https://openalex.org/W4317695495","https://openalex.org/W4388137171","https://openalex.org/W1967909251"],"abstract_inverted_index":{"In":[0],"recent":[1],"years,":[2],"generative":[3,39,79,112],"deep":[4,113],"learning":[5,114],"has":[6],"emerged":[7],"as":[8],"a":[9],"transformative":[10],"approach":[11],"in":[12,106,115],"drug":[13,42,120],"design,":[14],"promising":[15],"to":[16,41,50,58,109],"explore":[17],"the":[18,33,46,75,84,107,116],"vast":[19],"chemical":[20,68],"space":[21],"and":[22,35,55,71,83,103],"generate":[23],"novel":[24],"molecules":[25],"with":[26],"desired":[27],"biological":[28],"properties.":[29],"This":[30],"perspective":[31],"examines":[32],"challenges":[34],"opportunities":[36],"of":[37,78,119],"applying":[38],"models":[40],"discovery,":[43],"focusing":[44],"on":[45],"intricate":[47],"tasks":[48],"related":[49],"small":[51],"molecule":[52],"generation,":[53],"evaluation,":[54],"prioritization.":[56],"Central":[57],"this":[59,93],"process":[60],"is":[61],"navigating":[62],"conflicting":[63],"information":[64],"from":[65],"diverse":[66],"sources\u2500balancing":[67],"diversity,":[69],"synthesizability,":[70],"bioactivity.":[72],"We":[73],"discuss":[74],"current":[76],"state":[77],"methods,":[80],"their":[81],"optimization,":[82],"critical":[85],"need":[86],"for":[87],"robust":[88],"evaluation":[89],"protocols.":[90],"By":[91],"mapping":[92],"evolving":[94],"landscape,":[95],"we":[96],"outline":[97],"key":[98],"building":[99],"blocks,":[100],"inherent":[101],"dilemmas,":[102],"future":[104],"directions":[105],"journey":[108],"fully":[110],"harness":[111],"\"chemical":[117],"odyssey\"":[118],"design.":[121]},"counts_by_year":[{"year":2026,"cited_by_count":13},{"year":2025,"cited_by_count":4}],"updated_date":"2026-05-14T08:36:36.166977","created_date":"2025-10-10T00:00:00"}
