{"id":"https://openalex.org/W7204961973","doi":"https://doi.org/10.26434/chemrxiv.15008163/v1","title":"From Computational Chemistry to Generative Models: A Survey of AI-Driven Small-Molecule Drug Discovery","display_name":"From Computational Chemistry to Generative Models: A Survey of AI-Driven Small-Molecule Drug Discovery","publication_year":2026,"publication_date":"2026-09-01","ids":{"openalex":"https://openalex.org/W7204961973","doi":"https://doi.org/10.26434/chemrxiv.15008163/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008163/v1","doi":"https://doi.org/10.26434/chemrxiv.15008163/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008163/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008163/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008163/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5091721815","display_name":"Houman Kazemzadeh","orcid":"https://orcid.org/0000-0002-3491-0892","observed_orcids":["https://orcid.org/0000-0002-3491-0892"]},"institutions":[{"id":"https://openalex.org/I70640408","display_name":"Tehran University of Medical Sciences","ror":"https://ror.org/01c4pz451","country_code":"IR","type":"education","lineage":["https://openalex.org/I70640408"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Houman Kazemzadeh","raw_affiliation_strings":["Department of Medicinal Chemistry, Faculty of Pharmacy","Tehran University of Medical Sciences"],"raw_orcid":"https://orcid.org/0000-0002-3491-0892","affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, Faculty of Pharmacy","institution_ids":[]},{"raw_affiliation_string":"Tehran University of Medical Sciences","institution_ids":["https://openalex.org/I70640408"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056232919","display_name":"Kiarash Mokhtari","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Kiarash Mokhtari","raw_affiliation_strings":["Faculty IV\u2013Electrical Engineering and Computer Science","Technische Universit\u00e4t Berlin"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty IV\u2013Electrical Engineering and Computer Science","institution_ids":[]},{"raw_affiliation_string":"Technische Universit\u00e4t Berlin","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148943275","display_name":"Nazanin Mirzaei","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I133529467","display_name":"Sharif University of Technology","ror":"https://ror.org/024c2fq17","country_code":"IR","type":"education","lineage":["https://openalex.org/I133529467"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Nazanin Mirzaei","raw_affiliation_strings":["Department of Mathematical Sciences","Sharif University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematical Sciences","institution_ids":[]},{"raw_affiliation_string":"Sharif University of Technology","institution_ids":["https://openalex.org/I133529467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5144200774","display_name":"Seyed Reza Tavakoli","orcid":"https://orcid.org/0009-0003-8490-9392","observed_orcids":["https://orcid.org/0009-0003-8490-9392"]},"institutions":[{"id":"https://openalex.org/I133529467","display_name":"Sharif University of Technology","ror":"https://ror.org/024c2fq17","country_code":"IR","type":"education","lineage":["https://openalex.org/I133529467"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Seyed Reza Tavakoli","raw_affiliation_strings":["Department of Mathematical Sciences","Sharif University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematical Sciences","institution_ids":[]},{"raw_affiliation_string":"Sharif University of Technology","institution_ids":["https://openalex.org/I133529467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5115839544","display_name":"Ali Reza Keivanimehr","orcid":"https://orcid.org/0009-0009-3805-2029","observed_orcids":["https://orcid.org/0009-0009-3805-2029"]},"institutions":[{"id":"https://openalex.org/I158248296","display_name":"Amirkabir University of Technology","ror":"https://ror.org/04gzbav43","country_code":"IR","type":"education","lineage":["https://openalex.org/I158248296"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Ali Reza Keivanimehr","raw_affiliation_strings":["Amirkabir University of Technology (Tehran Polytechnic","Department of Management, Science and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Amirkabir University of Technology (Tehran Polytechnic","institution_ids":["https://openalex.org/I158248296"]},{"raw_affiliation_string":"Department of Management, Science and Technology","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5098736966","display_name":"Shayan Majidifar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I161028277","display_name":"Institute for Advanced Studies in Basic Sciences","ror":"https://ror.org/00bzsst90","country_code":"IR","type":"education","lineage":["https://openalex.org/I161028277"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Shayan Majidifar","raw_affiliation_strings":["Department of Computer Science and Information Technology","Institute for Advanced Studies in Basic Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Information Technology","institution_ids":[]},{"raw_affiliation_string":"Institute for Advanced Studies in Basic Sciences","institution_ids":["https://openalex.org/I161028277"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077121389","display_name":"Ali Behrad","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I133529467","display_name":"Sharif University of Technology","ror":"https://ror.org/024c2fq17","country_code":"IR","type":"education","lineage":["https://openalex.org/I133529467"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Ali Behrad","raw_affiliation_strings":["Department of Electrical Engineering","Sharif University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical Engineering","institution_ids":[]},{"raw_affiliation_string":"Sharif University of Technology","institution_ids":["https://openalex.org/I133529467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148888778","display_name":"Farbod Davoodi","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I165560825","display_name":"Mashhad University of Medical Sciences","ror":"https://ror.org/04sfka033","country_code":"IR","type":"education","lineage":["https://openalex.org/I165560825"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Farbod Davoodi","raw_affiliation_strings":[". Department of Medicinal Chemistry , School of Pharmacy , Mashhad University of Medical Sciences","Independent Researcher"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":". Department of Medicinal Chemistry , School of Pharmacy , Mashhad University of Medical Sciences","institution_ids":["https://openalex.org/I165560825"]},{"raw_affiliation_string":"Independent Researcher","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121468369","display_name":"Sina Khosravi","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I165560825","display_name":"Mashhad University of Medical Sciences","ror":"https://ror.org/04sfka033","country_code":"IR","type":"education","lineage":["https://openalex.org/I165560825"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Sina Khosravi","raw_affiliation_strings":["Department of Medicinal Chemistry, School of Pharmacy","Mashhad University of Medical Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy","institution_ids":[]},{"raw_affiliation_string":"Mashhad University of Medical Sciences","institution_ids":["https://openalex.org/I165560825"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148886028","display_name":"Behdad Alikhani","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I70640408","display_name":"Tehran University of Medical Sciences","ror":"https://ror.org/01c4pz451","country_code":"IR","type":"education","lineage":["https://openalex.org/I70640408"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Behdad Alikhani","raw_affiliation_strings":["Department of Medicinal Chemistry, Faculty of Pharmacy","Tehran University of Medical Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, Faculty of Pharmacy","institution_ids":[]},{"raw_affiliation_string":"Tehran University of Medical Sciences","institution_ids":["https://openalex.org/I70640408"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148835612","display_name":"Ali Sabzi","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I133529467","display_name":"Sharif University of Technology","ror":"https://ror.org/024c2fq17","country_code":"IR","type":"education","lineage":["https://openalex.org/I133529467"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Ali Sabzi","raw_affiliation_strings":["Department of Computer Engineering","Sharif University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Engineering","institution_ids":[]},{"raw_affiliation_string":"Sharif University of Technology","institution_ids":["https://openalex.org/I133529467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046611592","display_name":"P. Azad","orcid":"https://orcid.org/0009-0003-2873-4671","observed_orcids":["https://orcid.org/0009-0003-2873-4671"]},"institutions":[{"id":"https://openalex.org/I133529467","display_name":"Sharif University of Technology","ror":"https://ror.org/024c2fq17","country_code":"IR","type":"education","lineage":["https://openalex.org/I133529467"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Parham Abed Azad","raw_affiliation_strings":["Department of Computer Engineering","Sharif University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Engineering","institution_ids":[]},{"raw_affiliation_string":"Sharif University of Technology","institution_ids":["https://openalex.org/I133529467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148863515","display_name":"Arshia Abolghasemi","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I23946033","display_name":"University of Tehran","ror":"https://ror.org/05vf56z40","country_code":"IR","type":"education","lineage":["https://openalex.org/I23946033"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Arshia Abolghasemi","raw_affiliation_strings":["School of Electrical and Computer Engineering","University College of Engineering, University of Tehran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Electrical and Computer Engineering","institution_ids":[]},{"raw_affiliation_string":"University College of Engineering, University of Tehran","institution_ids":["https://openalex.org/I23946033"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148847658","display_name":"Afshin Cheraghzade","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210154083","display_name":"Semnan University of Medical Sciences","ror":"https://ror.org/05y44as61","country_code":"IR","type":"education","lineage":["https://openalex.org/I4210154083"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Afshin Cheraghzade","raw_affiliation_strings":["Department of Occupational Health Engineering, School of Health","Semnan University of Medical Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Occupational Health Engineering, School of Health","institution_ids":[]},{"raw_affiliation_string":"Semnan University of Medical Sciences","institution_ids":["https://openalex.org/I4210154083"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026516020","display_name":"Siavash Ahmadi","orcid":"https://orcid.org/0000-0002-8801-337X","observed_orcids":["https://orcid.org/0000-0002-8801-337X"]},"institutions":[{"id":"https://openalex.org/I133529467","display_name":"Sharif University of Technology","ror":"https://ror.org/024c2fq17","country_code":"IR","type":"education","lineage":["https://openalex.org/I133529467"]},{"id":"https://openalex.org/I4210156128","display_name":"Electronics Research Institute","ror":"https://ror.org/0532wcf75","country_code":"EG","type":"facility","lineage":["https://openalex.org/I4210094263","https://openalex.org/I4210156128"]}],"countries":["EG","IR"],"is_corresponding":false,"raw_author_name":"Siavash Ahmadi","raw_affiliation_strings":["Electronics Research Institute","Sharif University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Electronics Research Institute","institution_ids":["https://openalex.org/I4210156128"]},{"raw_affiliation_string":"Sharif University of Technology","institution_ids":["https://openalex.org/I133529467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016732612","display_name":"Babak Hossein Khalaj","orcid":"https://orcid.org/0000-0002-9289-2338","observed_orcids":["https://orcid.org/0000-0002-9289-2338"]},"institutions":[{"id":"https://openalex.org/I133529467","display_name":"Sharif University of Technology","ror":"https://ror.org/024c2fq17","country_code":"IR","type":"education","lineage":["https://openalex.org/I133529467"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Babak Khalaj","raw_affiliation_strings":["Department of Electrical Engineering","Sharif University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical Engineering","institution_ids":[]},{"raw_affiliation_string":"Sharif University of Technology","institution_ids":["https://openalex.org/I133529467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041967349","display_name":"Mohammad Hossein Rohban","orcid":"https://orcid.org/0000-0001-6589-850X","observed_orcids":["https://orcid.org/0000-0001-6589-850X"]},"institutions":[{"id":"https://openalex.org/I133529467","display_name":"Sharif University of Technology","ror":"https://ror.org/024c2fq17","country_code":"IR","type":"education","lineage":["https://openalex.org/I133529467"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Mohammad Hossein Rohban","raw_affiliation_strings":["Department of Computer Engineering","Sharif University of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Engineering","institution_ids":[]},{"raw_affiliation_string":"Sharif University of Technology","institution_ids":["https://openalex.org/I133529467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010622937","display_name":"Gholamali Aminian","orcid":"https://orcid.org/0000-0002-4761-0151","observed_orcids":["https://orcid.org/0000-0002-4761-0151","https://orcid.org/0000-0002-1108-492X"]},"institutions":[{"id":"https://openalex.org/I4210128584","display_name":"The Alan Turing Institute","ror":"https://ror.org/035dkdb55","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210128584"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Gholamali Aminian","raw_affiliation_strings":["The Alan Turing Institute"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The Alan Turing Institute","institution_ids":["https://openalex.org/I4210128584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086511671","display_name":"Ali Baheri","orcid":"https://orcid.org/0000-0002-5613-0192","observed_orcids":["https://orcid.org/0000-0002-5613-0192"]},"institutions":[{"id":"https://openalex.org/I165560825","display_name":"Mashhad University of Medical Sciences","ror":"https://ror.org/04sfka033","country_code":"IR","type":"education","lineage":["https://openalex.org/I165560825"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Ali Baheri","raw_affiliation_strings":[". Department of Medicinal Chemistry , School of Pharmacy , Mashhad University of Medical Sciences","Independent Researcher"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":". Department of Medicinal Chemistry , School of Pharmacy , Mashhad University of Medical Sciences","institution_ids":["https://openalex.org/I165560825"]},{"raw_affiliation_string":"Independent Researcher","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5008347336","display_name":"Koorosh Aslansefat","orcid":"https://orcid.org/0000-0001-9318-8177","observed_orcids":["https://orcid.org/0000-0001-9318-8177"]},"institutions":[{"id":"https://openalex.org/I191240316","display_name":"University of Hull","ror":"https://ror.org/04nkhwh30","country_code":"GB","type":"education","lineage":["https://openalex.org/I191240316"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Koorosh Aslansefat","raw_affiliation_strings":["Computer Science, School of Physical and Digital Sciences, Faculty of Science and Engineering","University of Hull"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer Science, School of Physical and Digital Sciences, Faculty of Science and Engineering","institution_ids":[]},{"raw_affiliation_string":"University of Hull","institution_ids":["https://openalex.org/I191240316"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":11,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":9.999999747378752e-05,"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/T12534","display_name":"Protein Degradation and Inhibitors","score":0.0,"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/small-molecule-drug-discovery","display_name":"small molecule drug discovery","score":0.9020000100135803},{"id":"https://openalex.org/keywords/generative-models","display_name":"generative models","score":0.8450000286102295},{"id":"https://openalex.org/keywords/de-novo-molecular-design","display_name":"de novo molecular design","score":0.6959999799728394},{"id":"https://openalex.org/keywords/graph-neural-networks","display_name":"graph neural networks","score":0.7400000095367432},{"id":"https://openalex.org/keywords/molecular-representation","display_name":"molecular representation","score":0.7360000014305115},{"id":"https://openalex.org/keywords/selfies","display_name":"selfies","score":0.6439999938011169},{"id":"https://openalex.org/keywords/smiles","display_name":"SMILES","score":0.6119999885559082},{"id":"https://openalex.org/keywords/autoregressive-models","display_name":"autoregressive models","score":0.7680000066757202},{"id":"https://openalex.org/keywords/variational-autoencoder","display_name":"variational autoencoder","score":0.9829999804496765},{"id":"https://openalex.org/keywords/generative-adversarial-networks","display_name":"generative adversarial networks","score":0.9990000128746033},{"id":"https://openalex.org/keywords/normalizing-flows","display_name":"normalizing flows","score":0.996999979019165},{"id":"https://openalex.org/keywords/diffusion-models","display_name":"diffusion models","score":0.9990000128746033},{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"reinforcement learning","score":0.8349999785423279},{"id":"https://openalex.org/keywords/developability","display_name":"developability","score":0.777999997138977},{"id":"https://openalex.org/keywords/mode-collapse","display_name":"mode collapse","score":0.6299999952316284},{"id":"https://openalex.org/keywords/qsar","display_name":"QSAR","score":0.6340000033378601},{"id":"https://openalex.org/keywords/pharmacophore-modeling","display_name":"pharmacophore modeling","score":0.9200000166893005}],"concepts":[{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.7360000014305115},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.670799970626831},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6175000071525574},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.510200023651123},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.4936000108718872},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4169999957084656},{"id":"https://openalex.org/C37736160","wikidata":"https://www.wikidata.org/wiki/Q1801315","display_name":"Adversarial system","level":2,"score":0.3797000050544739},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3675999939441681},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.3504999876022339},{"id":"https://openalex.org/C2988773926","wikidata":"https://www.wikidata.org/wiki/Q25104379","display_name":"Generative adversarial network","level":3,"score":0.33000001311302185},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.3255999982357025},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.3179999887943268},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.31209999322891235},{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.3075000047683716},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.29660001397132874},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.2946999967098236},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.2824999988079071},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.27730000019073486},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2721000015735626},{"id":"https://openalex.org/C59404180","wikidata":"https://www.wikidata.org/wiki/Q17013334","display_name":"Feature learning","level":2,"score":0.2572999894618988}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008163/v1","doi":"https://doi.org/10.26434/chemrxiv.15008163/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008163/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008163/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008163/v1","doi":"https://doi.org/10.26434/chemrxiv.15008163/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008163/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008163/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7204961973.pdf","grobid_xml":"https://content.openalex.org/works/W7204961973.grobid-xml"},"referenced_works_count":189,"referenced_works":["https://openalex.org/W1509196567","https://openalex.org/W1509345248","https://openalex.org/W1757990252","https://openalex.org/W1984811139","https://openalex.org/W1986176168","https://openalex.org/W1997388207","https://openalex.org/W2005671628","https://openalex.org/W2026610312","https://openalex.org/W2027053193","https://openalex.org/W2033591223","https://openalex.org/W2034549041","https://openalex.org/W2042129725","https://openalex.org/W2046311259","https://openalex.org/W2047819524","https://openalex.org/W2052226480","https://openalex.org/W2058181174","https://openalex.org/W2063060349","https://openalex.org/W2077796804","https://openalex.org/W2080635178","https://openalex.org/W2091692227","https://openalex.org/W2096541451","https://openalex.org/W2099001405","https://openalex.org/W2104489082","https://openalex.org/W2114704115","https://openalex.org/W2117996566","https://openalex.org/W2125389028","https://openalex.org/W2146984355","https://openalex.org/W2160592148","https://openalex.org/W2204695023","https://openalex.org/W2208203352","https://openalex.org/W2321929586","https://openalex.org/W2322193123","https://openalex.org/W2329014669","https://openalex.org/W2332724593","https://openalex.org/W2519887557","https://openalex.org/W2529996553","https://openalex.org/W2554952599","https://openalex.org/W2578240541","https://openalex.org/W2585152223","https://openalex.org/W2610148085","https://openalex.org/W2611735159","https://openalex.org/W2618625858","https://openalex.org/W2766453196","https://openalex.org/W2773987374","https://openalex.org/W2783658781","https://openalex.org/W2788775653","https://openalex.org/W2793945656","https://openalex.org/W2794774007","https://openalex.org/W2798613236","https://openalex.org/W2798945316","https://openalex.org/W2798967590","https://openalex.org/W2803094965","https://openalex.org/W2803526748","https://openalex.org/W2805002767","https://openalex.org/W2805177834","https://openalex.org/W2806351858","https://openalex.org/W2830440988","https://openalex.org/W2887447356","https://openalex.org/W2891814056","https://openalex.org/W2891868449","https://openalex.org/W2896457183","https://openalex.org/W2900694120","https://openalex.org/W2903425689","https://openalex.org/W2913351693","https://openalex.org/W2934842096","https://openalex.org/W2946838154","https://openalex.org/W2947423323","https://openalex.org/W2947950688","https://openalex.org/W2949986955","https://openalex.org/W2962764565","https://openalex.org/W2962793481","https://openalex.org/W2963215859","https://openalex.org/W2963445908","https://openalex.org/W2966357564","https://openalex.org/W2968210605","https://openalex.org/W2971690404","https://openalex.org/W2992005611","https://openalex.org/W2999242200","https://openalex.org/W3003906593","https://openalex.org/W3005111505","https://openalex.org/W3011847211","https://openalex.org/W3014154196","https://openalex.org/W3028499909","https://openalex.org/W3034806393","https://openalex.org/W3036527662","https://openalex.org/W3081836708","https://openalex.org/W3087716567","https://openalex.org/W3094553402","https://openalex.org/W3094686696","https://openalex.org/W3101155908","https://openalex.org/W3103098434","https://openalex.org/W3111162498","https://openalex.org/W3126679164","https://openalex.org/W3127493072","https://openalex.org/W3131204112","https://openalex.org/W3131648425","https://openalex.org/W3133498786","https://openalex.org/W3151536792","https://openalex.org/W3157286395","https://openalex.org/W3171467807","https://openalex.org/W3179318616","https://openalex.org/W3193478398","https://openalex.org/W3197433610","https://openalex.org/W3198869316","https://openalex.org/W3209056694","https://openalex.org/W3209708391","https://openalex.org/W3209790821","https://openalex.org/W4213274603","https://openalex.org/W4214868967","https://openalex.org/W4225405705","https://openalex.org/W4225983336","https://openalex.org/W4226159083","https://openalex.org/W4238120056","https://openalex.org/W4244209983","https://openalex.org/W4252520800","https://openalex.org/W4283586469","https://openalex.org/W4283787033","https://openalex.org/W4287586570","https://openalex.org/W4287828570","https://openalex.org/W4293257826","https://openalex.org/W4300537282","https://openalex.org/W4306754767","https://openalex.org/W4307468223","https://openalex.org/W4310283148","https://openalex.org/W4313339550","https://openalex.org/W4316095903","https://openalex.org/W4319166021","https://openalex.org/W4361283520","https://openalex.org/W4361292099","https://openalex.org/W4362589790","https://openalex.org/W4365397927","https://openalex.org/W4376226129","https://openalex.org/W4379184821","https://openalex.org/W4384915287","https://openalex.org/W4385572894","https://openalex.org/W4387583841","https://openalex.org/W4387874094","https://openalex.org/W4388801288","https://openalex.org/W4389696354","https://openalex.org/W4389888290","https://openalex.org/W4392015344","https://openalex.org/W4392653998","https://openalex.org/W4392858043","https://openalex.org/W4394718179","https://openalex.org/W4394994059","https://openalex.org/W4395447872","https://openalex.org/W4399619221","https://openalex.org/W4400061043","https://openalex.org/W4400179006","https://openalex.org/W4400410081","https://openalex.org/W4401255931","https://openalex.org/W4401589835","https://openalex.org/W4402197072","https://openalex.org/W4402441163","https://openalex.org/W4402675545","https://openalex.org/W4403578000","https://openalex.org/W4403584083","https://openalex.org/W4404035653","https://openalex.org/W4404496394","https://openalex.org/W4405183594","https://openalex.org/W4405194591","https://openalex.org/W4405469669","https://openalex.org/W4406155467","https://openalex.org/W4406261286","https://openalex.org/W4407590260","https://openalex.org/W4407870725","https://openalex.org/W4408341773","https://openalex.org/W4408460790","https://openalex.org/W4409012560","https://openalex.org/W4409257324","https://openalex.org/W4409628889","https://openalex.org/W4410280098","https://openalex.org/W4411555708","https://openalex.org/W4412075740","https://openalex.org/W4413224864","https://openalex.org/W4413257724","https://openalex.org/W4413280105","https://openalex.org/W4414183277","https://openalex.org/W4415020523","https://openalex.org/W4415517900","https://openalex.org/W4415614836","https://openalex.org/W4415797176","https://openalex.org/W4415926518","https://openalex.org/W4417262109","https://openalex.org/W6959873691","https://openalex.org/W7103363508","https://openalex.org/W7125651132","https://openalex.org/W7133216281","https://openalex.org/W7133218984"],"related_works":["https://openalex.org/W7203870365","https://openalex.org/W7161059395","https://openalex.org/W4411545606","https://openalex.org/W3050693196","https://openalex.org/W4221062742","https://openalex.org/W3201230437","https://openalex.org/W4390724514","https://openalex.org/W7130693372","https://openalex.org/W4401281117","https://openalex.org/W7203678663"],"abstract_inverted_index":{"Small-molecule":[0],"drug":[1],"discovery":[2],"requires":[3],"navigating":[4],"enormous":[5],"chemical":[6],"space":[7],"to":[8,55],"identify":[9],"candidates":[10],"that":[11,35,139],"are":[12],"simultaneously":[13],"potent,":[14],"selective,":[15],"synthetically":[16],"accessible,":[17],"and":[18,22,41,89,95,97,105,122,148,163,167,177,188],"acceptable":[19],"across":[20],"pharmacokinetic":[21],"safety":[23],"profiles;":[24],"modern":[25],"generative":[26,112,117],"AI":[27],"extends":[28],"a":[29,66,129],"long":[30],"computational":[31,173],"medicinal":[32],"chemistry":[33],"lineage":[34],"began":[36],"with":[37,57,125],"QSAR,":[38],"pharmacophore":[39],"modeling,":[40],"early":[42],"structure-based":[43],"de":[44],"novo":[45],"design.":[46],"This":[47],"survey":[48],"focuses":[49],"primarily":[50],"on":[51],"developments":[52],"from":[53],"2017":[54],"2025,":[56],"the":[58,72,76,178],"literature":[59],"updated":[60],"through":[61],"31":[62],"January":[63],"2026.":[64],"Using":[65],"medicinal-chemistry":[67],"lens,":[68],"it":[69],"first":[70],"establishes":[71],"shared":[73],"machinery":[74],"of":[75],"field:":[77],"molecular":[78,189],"representations":[79],"such":[80],"as":[81,128],"SMILES,":[82],"SELFIES,":[83],"graphs,":[84],"fingerprints,":[85],"three-dimensional":[86,171],"coordinates,":[87],"voxels,":[88],"latent":[90],"vectors;":[91],"commonly":[92],"used":[93],"datasets":[94],"benchmarks;":[96],"graph":[98],"neural":[99],"network":[100],"encoders,":[101],"including":[102,153],"message-passing,":[103],"directional,":[104],"equivariant":[106],"architectures.":[107],"We":[108],"compare":[109],"five":[110],"principal":[111],"mechanisms\u2014autoregressive":[113],"models,":[114],"variational":[115],"autoencoders,":[116],"adversarial":[118],"networks,":[119],"normalizing":[120],"flows,":[121],"diffusion":[123],"models\u2014together":[124],"reinforcement":[126],"learning":[127],"major":[130],"goal-directed":[131],"optimization":[132],"framework.":[133],"Across":[134],"these":[135],"approaches,":[136],"we":[137,149],"show":[138],"current":[140],"methods":[141],"offer":[142],"complementary":[143],"rather":[144],"than":[145],"interchangeable":[146],"trade-offs,":[147],"highlight":[150],"recurring":[151],"challenges,":[152],"validity":[154],"versus":[155],"synthesizability,":[156],"limited":[157],"prospective":[158],"experimental":[159],"validation,":[160],"mode":[161],"collapse":[162],"diversity":[164],"loss,":[165],"stereochemical":[166],"physical":[168],"realism":[169],"in":[170],"design,":[172],"cost,":[174],"data":[175],"scarcity,":[176],"emerging":[179],"convergence":[180],"toward":[181],"scaffold-conditioned":[182],"generation,":[183],"hybrid":[184],"architectures,":[185],"developability-aware":[186],"optimization,":[187],"foundation":[190],"models.":[191]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-09-02T00:00:00"}
