{"id":"https://openalex.org/W7154587549","doi":"https://doi.org/10.1021/acs.jcim.6c00877","title":"Rise of AI Technologies in Virtual Screening","display_name":"Rise of AI Technologies in Virtual Screening","publication_year":2026,"publication_date":"2026-04-16","ids":{"openalex":"https://openalex.org/W7154587549","doi":"https://doi.org/10.1021/acs.jcim.6c00877","pmid":"https://pubmed.ncbi.nlm.nih.gov/41990226"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6c00877","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00877","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":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":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5054527529","display_name":"Marco Cecchini","orcid":"https://orcid.org/0000-0003-2671-1583"},"institutions":[{"id":"https://openalex.org/I4210096046","display_name":"Institut de Chimie de Strasbourg","ror":"https://ror.org/00se7bf12","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I4210096046","https://openalex.org/I4210128300","https://openalex.org/I68947357"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Marco Cecchini","raw_affiliation_strings":["Institut de Chimie de Strasbourg, UMR7177, CNRS","Universit\u00e9 de Strasbourg"],"raw_orcid":"https://orcid.org/0000-0003-2671-1583","affiliations":[{"raw_affiliation_string":"Institut de Chimie de Strasbourg, UMR7177, CNRS","institution_ids":["https://openalex.org/I4210096046"]},{"raw_affiliation_string":"Universit\u00e9 de Strasbourg","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038492487","display_name":"Hryhory Sinenka","orcid":"https://orcid.org/0000-0003-3495-7786"},"institutions":[{"id":"https://openalex.org/I4210096046","display_name":"Institut de Chimie de Strasbourg","ror":"https://ror.org/00se7bf12","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I4210096046","https://openalex.org/I4210128300","https://openalex.org/I68947357"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]},{"id":"https://openalex.org/I878950737","display_name":"Depomed (United States)","ror":"https://ror.org/03qfn8998","country_code":"US","type":"company","lineage":["https://openalex.org/I878950737"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Hryhory Sinenka","raw_affiliation_strings":["Institut de Chimie de Strasbourg, UMR7177, CNRS","Rhizome Research Inc","Universit\u00e9 de Strasbourg"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut de Chimie de Strasbourg, UMR7177, CNRS","institution_ids":["https://openalex.org/I4210096046"]},{"raw_affiliation_string":"Rhizome Research Inc","institution_ids":["https://openalex.org/I878950737"]},{"raw_affiliation_string":"Universit\u00e9 de Strasbourg","institution_ids":["https://openalex.org/I68947357"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5054527529"],"corresponding_institution_ids":["https://openalex.org/I4210096046","https://openalex.org/I68947357"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.6740637,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"8","first_page":"4335","last_page":"4339"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11636","display_name":"Artificial Intelligence in Healthcare and Education","score":0.12200000137090683,"subfield":{"id":"https://openalex.org/subfields/2718","display_name":"Health Informatics"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T11636","display_name":"Artificial Intelligence in Healthcare and Education","score":0.12200000137090683,"subfield":{"id":"https://openalex.org/subfields/2718","display_name":"Health Informatics"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10862","display_name":"AI in cancer detection","score":0.10090000182390213,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T10350","display_name":"Electronic Health Records Systems","score":0.029200000688433647,"subfield":{"id":"https://openalex.org/subfields/3605","display_name":"Health Information Management"},"field":{"id":"https://openalex.org/fields/36","display_name":"Health Professions"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7623999714851379},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.58160001039505},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5785999894142151},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.454800009727478},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4072999954223633}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7623999714851379},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6618000268936157},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.58160001039505},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5785999894142151},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.49470001459121704},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.454800009727478},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4350999891757965},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4072999954223633},{"id":"https://openalex.org/C2779439359","wikidata":"https://www.wikidata.org/wiki/Q317088","display_name":"Commodity","level":2,"score":0.3310000002384186},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.31520000100135803},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3140000104904175},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.2775999903678894},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.26739999651908875},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.26350000500679016}],"mesh":[{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6c00877","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00877","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":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:41990226","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41990226","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2768521761","display_name":null,"funder_award_id":"956314 (ALLODD)","funder_id":"https://openalex.org/F4320338438","funder_display_name":"HORIZON EUROPE Marie Sklodowska-Curie Actions"}],"funders":[{"id":"https://openalex.org/F4320338438","display_name":"HORIZON EUROPE Marie Sklodowska-Curie Actions","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":18,"referenced_works":["https://openalex.org/W2772606519","https://openalex.org/W2912171584","https://openalex.org/W4298125158","https://openalex.org/W4311612485","https://openalex.org/W4367049529","https://openalex.org/W4386976834","https://openalex.org/W4388014715","https://openalex.org/W4396721167","https://openalex.org/W4402625758","https://openalex.org/W4405080472","https://openalex.org/W4407276888","https://openalex.org/W4409739785","https://openalex.org/W4410599528","https://openalex.org/W4411463597","https://openalex.org/W4417213734","https://openalex.org/W7078229615","https://openalex.org/W7117475843","https://openalex.org/W7125822679"],"related_works":[],"abstract_inverted_index":{"AI":[0],"foundational":[1],"models":[2],"for":[3],"predicting":[4],"protein\u2013ligand":[5],"interactions":[6],"and":[7,66],"binding":[8,37],"affinities":[9],"have":[10],"started":[11],"to":[12,69],"emerge.":[13],"We":[14,39],"challenged":[15],"Boltz-2":[16,42,61],"on":[17,23,73],"a":[18,48],"difficult":[19],"data":[20],"set":[21],"constructed":[22],"ten":[24],"ultralarge":[25],"virtual":[26],"screening":[27],"hit":[28],"lists":[29],"of":[30,53],"pharmacologically":[31],"relevant":[32],"targets":[33],"with":[34,47],"in":[35],"vitro":[36],"assays.":[38],"show":[40],"that":[41,52],"is":[43],"the":[44],"best":[45],"classifier,":[46],"success":[49],"rate":[50],"twice":[51],"any":[54],"other":[55],"rescoring":[56],"strategy.":[57],"Ligand":[58],"classifications":[59],"by":[60],"are":[62],"straightforward,":[63],"accurate,":[64],"efficient":[65],"robust,":[67],"opening":[68],"million-compound":[70],"accurate":[71],"rankings":[72],"commodity":[74],"resources.":[75]},"counts_by_year":[],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2026-04-17T00:00:00"}
