{"id":"https://openalex.org/W4414127859","doi":"https://doi.org/10.1021/acs.jcim.5c01609","title":"Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery","display_name":"Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery","publication_year":2025,"publication_date":"2025-09-11","ids":{"openalex":"https://openalex.org/W4414127859","doi":"https://doi.org/10.1021/acs.jcim.5c01609","pmid":"https://pubmed.ncbi.nlm.nih.gov/40932128"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01609","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01609","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01609?ref=article_openPDF","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":null,"license_id":null,"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":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01609?ref=article_openPDF","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5087842723","display_name":"Jeremy R. Ash","orcid":"https://orcid.org/0000-0002-8041-8524"},"institutions":[{"id":"https://openalex.org/I1330063522","display_name":"Johnson & Johnson (United States)","ror":"https://ror.org/03qd7mz70","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522"]},{"id":"https://openalex.org/I4210135437","display_name":"Johnson & Johnson (Israel)","ror":"https://ror.org/03kzp5v39","country_code":"IL","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210135437"]}],"countries":["IL","US"],"is_corresponding":false,"raw_author_name":"Jeremy R. Ash","raw_affiliation_strings":["Johnson & Johnson Innovative Medicine","Johnson & Johnson Innovative Medicine, Spring House, Pennsylvania 19477, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Johnson & Johnson Innovative Medicine","institution_ids":["https://openalex.org/I4210135437"]},{"raw_affiliation_string":"Johnson & Johnson Innovative Medicine, Spring House, Pennsylvania 19477, United States","institution_ids":["https://openalex.org/I1330063522"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092090018","display_name":"Cas Wognum","orcid":"https://orcid.org/0009-0006-2742-4817"},"institutions":[{"id":"https://openalex.org/I4210129988","display_name":"Arrien Pharmaceuticals (United States)","ror":"https://ror.org/02x59h163","country_code":"US","type":"company","lineage":["https://openalex.org/I4210129988"]},{"id":"https://openalex.org/I4210134158","display_name":"Centre Hospitalier de Valence","ror":"https://ror.org/02qykes20","country_code":"FR","type":"healthcare","lineage":["https://openalex.org/I4210134158"]},{"id":"https://openalex.org/I4210159509","display_name":"Recursion (United States)","ror":"https://ror.org/05czpzc54","country_code":"US","type":"company","lineage":["https://openalex.org/I4210159509"]}],"countries":["FR","US"],"is_corresponding":true,"raw_author_name":"Cas Wognum","raw_affiliation_strings":["Recursion Pharmaceuticals","Valence Laboratories","Recursion Pharmaceuticals, Salt Lake City, Utah 84101, United States"],"raw_orcid":"https://orcid.org/0009-0006-2742-4817","affiliations":[{"raw_affiliation_string":"Recursion Pharmaceuticals","institution_ids":["https://openalex.org/I4210159509"]},{"raw_affiliation_string":"Valence Laboratories","institution_ids":["https://openalex.org/I4210134158"]},{"raw_affiliation_string":"Recursion Pharmaceuticals, Salt Lake City, Utah 84101, United States","institution_ids":["https://openalex.org/I4210129988","https://openalex.org/I4210159509"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038390721","display_name":"Raquel Rodr\u00edguez-P\u00e9rez","orcid":"https://orcid.org/0000-0002-2992-3402"},"institutions":[{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Raquel Rodr\u00edguez-P\u00e9rez","raw_affiliation_strings":["Novartis Pharma AG","Novartis Pharma AG, Basel CH-4056, Switzerland"],"raw_orcid":"https://orcid.org/0000-0002-2992-3402","affiliations":[{"raw_affiliation_string":"Novartis Pharma AG","institution_ids":["https://openalex.org/I1283582996"]},{"raw_affiliation_string":"Novartis Pharma AG, Basel CH-4056, Switzerland","institution_ids":["https://openalex.org/I1283582996"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056535696","display_name":"Matteo Aldeghi","orcid":"https://orcid.org/0000-0003-0019-8806"},"institutions":[{"id":"https://openalex.org/I150569930","display_name":"Bayer (United States)","ror":"https://ror.org/034ffbg36","country_code":"US","type":"company","lineage":["https://openalex.org/I150569930","https://openalex.org/I67348948"]},{"id":"https://openalex.org/I4210166400","display_name":"Bayer (France)","ror":"https://ror.org/05cm0es58","country_code":"FR","type":"company","lineage":["https://openalex.org/I4210166400","https://openalex.org/I67348948"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Matteo Aldeghi","raw_affiliation_strings":["Bayer Research and Innovation Center","Bayer Research and Innovation Center, Cambridge, Massachusetts 02142, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bayer Research and Innovation Center","institution_ids":["https://openalex.org/I4210166400"]},{"raw_affiliation_string":"Bayer Research and Innovation Center, Cambridge, Massachusetts 02142, United States","institution_ids":["https://openalex.org/I150569930"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083026456","display_name":"Alan C. Cheng","orcid":"https://orcid.org/0000-0003-3645-172X"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alan C. Cheng","raw_affiliation_strings":["Merck & Co., Inc","Merck & Co., Inc., South San Francisco, California 94080, United States"],"raw_orcid":"https://orcid.org/0000-0003-3645-172X","affiliations":[{"raw_affiliation_string":"Merck & Co., Inc","institution_ids":["https://openalex.org/I1285764155"]},{"raw_affiliation_string":"Merck & Co., Inc., South San Francisco, California 94080, United States","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044662284","display_name":"Djork-Arn\u00e9 Clevert","orcid":"https://orcid.org/0000-0003-4191-2156"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]},{"id":"https://openalex.org/I4210100293","display_name":"Pfizer (Germany)","ror":"https://ror.org/00m8w3m39","country_code":"DE","type":"company","lineage":["https://openalex.org/I180857899","https://openalex.org/I4210100293"]},{"id":"https://openalex.org/I4403386605","display_name":"PRX Research","ror":"https://ror.org/03f0sw771","country_code":null,"type":"facility","lineage":["https://openalex.org/I4403386605"]}],"countries":["DE","US"],"is_corresponding":false,"raw_author_name":"Djork-Arn\u00e9 Clevert","raw_affiliation_strings":["Pfizer Research and Development","Pfizer Research and Development, Berlin 10117, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pfizer Research and Development","institution_ids":["https://openalex.org/I180857899","https://openalex.org/I4403386605"]},{"raw_affiliation_string":"Pfizer Research and Development, Berlin 10117, Germany","institution_ids":["https://openalex.org/I4210100293"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076975589","display_name":"Ola Engkvist","orcid":"https://orcid.org/0000-0003-4970-6461"},"institutions":[{"id":"https://openalex.org/I4210114036","display_name":"AstraZeneca (Singapore)","ror":"https://ror.org/023p4rz42","country_code":"SG","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210114036"]},{"id":"https://openalex.org/I4210159719","display_name":"AstraZeneca (Germany)","ror":"https://ror.org/054q96n74","country_code":"DE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210159719"]},{"id":"https://openalex.org/I44187974","display_name":"Molecular Sciences Institute","ror":"https://ror.org/000fyja13","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I44187974"]},{"id":"https://openalex.org/I66862912","display_name":"Chalmers University of Technology","ror":"https://ror.org/040wg7k59","country_code":"SE","type":"education","lineage":["https://openalex.org/I66862912"]},{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["DE","SE","SG","US"],"is_corresponding":false,"raw_author_name":"Ola Engkvist","raw_affiliation_strings":["Chalmers University of Technology & University of Gothenburg","Department of Computer Science and Engineering","Discovery Sciences AstraZeneca R&D","Molecular AI"],"raw_orcid":"https://orcid.org/0000-0003-4970-6461","affiliations":[{"raw_affiliation_string":"Chalmers University of Technology & University of Gothenburg","institution_ids":["https://openalex.org/I66862912","https://openalex.org/I881427289"]},{"raw_affiliation_string":"Department of Computer Science and Engineering","institution_ids":[]},{"raw_affiliation_string":"Discovery Sciences AstraZeneca R&D","institution_ids":["https://openalex.org/I4210159719","https://openalex.org/I4210114036"]},{"raw_affiliation_string":"Molecular AI","institution_ids":["https://openalex.org/I44187974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028328003","display_name":"Cheng Fang","orcid":"https://orcid.org/0000-0002-9767-2043"},"institutions":[{"id":"https://openalex.org/I4210100156","display_name":"Blueprint Medicines (United States)","ror":"https://ror.org/0142eak56","country_code":"US","type":"company","lineage":["https://openalex.org/I4210100156"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cheng Fang","raw_affiliation_strings":["Blueprint Medicines Corporation","Blueprint Medicines Corporation, Cambridge, Massachusetts 02139, United States"],"raw_orcid":"https://orcid.org/0000-0002-9767-2043","affiliations":[{"raw_affiliation_string":"Blueprint Medicines Corporation","institution_ids":["https://openalex.org/I4210100156"]},{"raw_affiliation_string":"Blueprint Medicines Corporation, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I4210100156"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101173421","display_name":"Daniel Price","orcid":null},"institutions":[{"id":"https://openalex.org/I4210148791","display_name":"Nimbus (Italy)","ror":"https://ror.org/05py7h914","country_code":"IT","type":"company","lineage":["https://openalex.org/I4210148791"]},{"id":"https://openalex.org/I4210156926","display_name":"Ensemble Therapeutics (United States)","ror":"https://ror.org/055en7988","country_code":"US","type":"company","lineage":["https://openalex.org/I4210156926"]}],"countries":["IT","US"],"is_corresponding":false,"raw_author_name":"Daniel J. Price","raw_affiliation_strings":["Nimbus Therapeutics","Nimbus Therapeutics, Boston, Massachusetts 02210, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nimbus Therapeutics","institution_ids":["https://openalex.org/I4210148791"]},{"raw_affiliation_string":"Nimbus Therapeutics, Boston, Massachusetts 02210, United States","institution_ids":["https://openalex.org/I4210156926"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075245616","display_name":"Jacqueline M. Hughes\u2010Oliver","orcid":"https://orcid.org/0000-0002-6464-9955"},"institutions":[{"id":"https://openalex.org/I137902535","display_name":"North Carolina State University","ror":"https://ror.org/04tj63d06","country_code":"US","type":"education","lineage":["https://openalex.org/I137902535"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jacqueline M. Hughes-Oliver","raw_affiliation_strings":["Department of Statistics","North Carolina State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Statistics","institution_ids":[]},{"raw_affiliation_string":"North Carolina State University","institution_ids":["https://openalex.org/I137902535"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077218712","display_name":"W. Patrick Walters","orcid":"https://orcid.org/0000-0003-2860-7958"},"institutions":[{"id":"https://openalex.org/I4210116569","display_name":"Relay Therapeutics (United States)","ror":"https://ror.org/02bkgy413","country_code":"US","type":"company","lineage":["https://openalex.org/I4210116569"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"W. Patrick Walters","raw_affiliation_strings":["Relay Therapeutics","Relay Therapeutics, Cambridge, Massachusetts 02139, United States"],"raw_orcid":"https://orcid.org/0000-0003-2860-7958","affiliations":[{"raw_affiliation_string":"Relay Therapeutics","institution_ids":["https://openalex.org/I4210116569"]},{"raw_affiliation_string":"Relay Therapeutics, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I4210116569"]}]}],"institutions":[],"countries_distinct_count":8,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5092090018"],"corresponding_institution_ids":["https://openalex.org/I4210129988","https://openalex.org/I4210134158","https://openalex.org/I4210159509"],"apc_list":null,"apc_paid":null,"fwci":44.8894,"has_fulltext":true,"cited_by_count":42,"citation_normalized_percentile":{"value":0.99850307,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"65","issue":"18","first_page":"9398","last_page":"9411"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9993000030517578,"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":0.9993000030517578,"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":0.9979000091552734,"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/T11235","display_name":"Statistical Methods in Clinical Trials","score":0.9510999917984009,"subfield":{"id":"https://openalex.org/subfields/2613","display_name":"Statistics and Probability"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/intersection","display_name":"Intersection (aeronautics)","score":0.6485000252723694},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6123999953269958},{"id":"https://openalex.org/keywords/benchmarking","display_name":"Benchmarking","score":0.5992000102996826},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5304999947547913},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.4900999963283539},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4302999973297119},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.4138000011444092}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7303000092506409},{"id":"https://openalex.org/C64543145","wikidata":"https://www.wikidata.org/wiki/Q162942","display_name":"Intersection (aeronautics)","level":2,"score":0.6485000252723694},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6123999953269958},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.5992000102996826},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5960000157356262},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5304999947547913},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5303999781608582},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.4900999963283539},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4302999973297119},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.4138000011444092},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3921000063419342},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.37439998984336853},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.36820000410079956},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.36579999327659607},{"id":"https://openalex.org/C12725497","wikidata":"https://www.wikidata.org/wiki/Q810247","display_name":"Baseline (sea)","level":2,"score":0.3617999851703644},{"id":"https://openalex.org/C2780385302","wikidata":"https://www.wikidata.org/wiki/Q367158","display_name":"Protocol (science)","level":3,"score":0.2711000144481659},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.2605000138282776}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","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":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5c01609","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01609","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01609?ref=article_openPDF","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40932128","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40932128","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:oak.novartis.com:55660","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306400709","display_name":"The Novartis Repository (Novartis)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1283582996","host_organization_name":"Novartis (Switzerland)","host_organization_lineage":["https://openalex.org/I1283582996"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"PeerReviewed"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.5c01609","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01609","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01609?ref=article_openPDF","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":null,"license_id":null,"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":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4414127859.pdf","grobid_xml":"https://content.openalex.org/works/W4414127859.grobid-xml"},"referenced_works_count":42,"referenced_works":["https://openalex.org/W578092267","https://openalex.org/W1987275960","https://openalex.org/W2019678805","https://openalex.org/W2061554433","https://openalex.org/W2076498053","https://openalex.org/W2085890279","https://openalex.org/W2098523432","https://openalex.org/W2099817335","https://openalex.org/W2118523264","https://openalex.org/W2144981148","https://openalex.org/W2164005910","https://openalex.org/W2167277498","https://openalex.org/W2181523240","https://openalex.org/W2329862012","https://openalex.org/W2406493898","https://openalex.org/W2594183968","https://openalex.org/W2619299539","https://openalex.org/W2901906577","https://openalex.org/W2937450972","https://openalex.org/W2944196828","https://openalex.org/W2962871155","https://openalex.org/W2997681568","https://openalex.org/W3109684201","https://openalex.org/W3138114698","https://openalex.org/W3146796711","https://openalex.org/W4200255997","https://openalex.org/W4289293306","https://openalex.org/W4299627282","https://openalex.org/W4310603653","https://openalex.org/W4377232456","https://openalex.org/W4385576721","https://openalex.org/W4389564374","https://openalex.org/W4390221451","https://openalex.org/W4391431291","https://openalex.org/W4391756091","https://openalex.org/W4392093325","https://openalex.org/W4392741075","https://openalex.org/W4392954689","https://openalex.org/W4396541948","https://openalex.org/W4403136288","https://openalex.org/W4404355135","https://openalex.org/W4405113965"],"related_works":["https://openalex.org/W2043558654","https://openalex.org/W2013003323","https://openalex.org/W1981076832","https://openalex.org/W2024773645","https://openalex.org/W4225792090","https://openalex.org/W2090863707","https://openalex.org/W2001717001","https://openalex.org/W4385741417","https://openalex.org/W4285201319","https://openalex.org/W2043147644"],"abstract_inverted_index":{"Machine":[0],"Learning":[1],"(ML)":[2],"methods":[3,28,53],"that":[4],"relate":[5],"molecular":[6],"structure":[7],"to":[8,54,70,91,101],"properties":[9],"are":[10,68],"frequently":[11],"proposed":[12],"as":[13],"in":[14,36,79],"silico":[15],"surrogates":[16],"for":[17,97,119],"expensive":[18],"or":[19,56],"time-consuming":[20],"experiments.":[21],"In":[22],"small":[23,80,102],"molecule":[24,81,103],"drug":[25,82],"discovery,":[26],"such":[27],"inform":[29],"high-stakes":[30],"decisions":[31],"like":[32],"compound":[33],"synthesis":[34],"and":[35,64,73,94,123],"vivo":[37],"studies.":[38],"This":[39,84],"application":[40],"lies":[41],"at":[42],"the":[43,75,125],"intersection":[44],"of":[45,77,89,127],"multiple":[46],"scientific":[47],"disciplines.":[48],"When":[49],"comparing":[50],"new":[51],"ML":[52,78,121],"baseline":[55],"state-of-the-art":[57],"approaches,":[58],"statistically":[59],"rigorous":[60,93],"method":[61,98],"comparison":[62,99],"protocols":[63],"domain-appropriate":[65,95],"performance":[66],"metrics":[67],"essential":[69],"ensure":[71],"replicability":[72],"ultimately":[74],"adoption":[76],"discovery.":[83],"paper":[85],"proposes":[86],"a":[87,117],"set":[88],"guidelines":[90],"incentivize":[92],"techniques":[96],"tailored":[100],"property":[104],"modeling.":[105],"These":[106],"guidelines,":[107],"accompanied":[108],"by":[109],"annotated":[110],"examples":[111],"using":[112],"open-source":[113],"software":[114],"tools,":[115],"lay":[116],"foundation":[118],"robust":[120],"benchmarking":[122],"thus":[124],"development":[126],"more":[128],"impactful":[129],"methods.":[130]},"counts_by_year":[{"year":2026,"cited_by_count":29},{"year":2025,"cited_by_count":13}],"updated_date":"2026-06-16T09:24:06.705377","created_date":"2025-10-10T00:00:00"}
