{"id":"https://openalex.org/W2729949860","doi":"https://doi.org/10.1021/acs.jcim.7b00153","title":"Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening","display_name":"Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening","publication_year":2017,"publication_date":"2017-06-27","ids":{"openalex":"https://openalex.org/W2729949860","doi":"https://doi.org/10.1021/acs.jcim.7b00153","mag":"2729949860","pmid":"https://pubmed.ncbi.nlm.nih.gov/28654262"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00153","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00153","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":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5872818","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5024496300","display_name":"Spencer S. Ericksen","orcid":"https://orcid.org/0000-0003-4907-1160"},"institutions":[{"id":"https://openalex.org/I4210103341","display_name":"University of Wisconsin Carbone Cancer Center","ror":"https://ror.org/01e4byj08","country_code":"US","type":"funder","lineage":["https://openalex.org/I2799905417","https://openalex.org/I4210103341","https://openalex.org/I4210132596"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Spencer S. Ericksen","raw_affiliation_strings":["\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States","institution_ids":["https://openalex.org/I4210103341"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010485314","display_name":"Haozhen Wu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210103341","display_name":"University of Wisconsin Carbone Cancer Center","ror":"https://ror.org/01e4byj08","country_code":"US","type":"funder","lineage":["https://openalex.org/I2799905417","https://openalex.org/I4210103341","https://openalex.org/I4210132596"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Haozhen Wu","raw_affiliation_strings":["\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States","institution_ids":["https://openalex.org/I4210103341"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027704697","display_name":"Huikun Zhang","orcid":"https://orcid.org/0000-0002-0187-1356"},"institutions":[{"id":"https://openalex.org/I135310074","display_name":"University of Wisconsin\u2013Madison","ror":"https://ror.org/01y2jtd41","country_code":"US","type":"education","lineage":["https://openalex.org/I135310074"]},{"id":"https://openalex.org/I4210103341","display_name":"University of Wisconsin Carbone Cancer Center","ror":"https://ror.org/01e4byj08","country_code":"US","type":"funder","lineage":["https://openalex.org/I2799905417","https://openalex.org/I4210103341","https://openalex.org/I4210132596"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Huikun Zhang","raw_affiliation_strings":["Center for High Throughput Computing, Department of Computer Sciences, University of Wisconsin-Madison, 1210 W. Dayton St., Madison, Wisconsin 53706, United States","\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States","\u2021 Department of Statistics and \u2225 Department of Biostatistics and Medical Informatics, University of Wisconsin-Madison, 1300 University Ave., Madison, Wisconsin 53706, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for High Throughput Computing, Department of Computer Sciences, University of Wisconsin-Madison, 1210 W. Dayton St., Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074"]},{"raw_affiliation_string":"\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States","institution_ids":["https://openalex.org/I4210103341"]},{"raw_affiliation_string":"\u2021 Department of Statistics and \u2225 Department of Biostatistics and Medical Informatics, University of Wisconsin-Madison, 1300 University Ave., Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065685784","display_name":"Lauren A. Michael","orcid":"https://orcid.org/0000-0003-1481-4673"},"institutions":[{"id":"https://openalex.org/I135310074","display_name":"University of Wisconsin\u2013Madison","ror":"https://ror.org/01y2jtd41","country_code":"US","type":"education","lineage":["https://openalex.org/I135310074"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lauren A. Michael","raw_affiliation_strings":["Center for High Throughput Computing, Department of Computer Sciences, University of Wisconsin-Madison, 1210 W. Dayton St., Madison, Wisconsin 53706, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for High Throughput Computing, Department of Computer Sciences, University of Wisconsin-Madison, 1210 W. Dayton St., Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072759658","display_name":"Michael A. Newton","orcid":"https://orcid.org/0000-0001-9038-878X"},"institutions":[{"id":"https://openalex.org/I135310074","display_name":"University of Wisconsin\u2013Madison","ror":"https://ror.org/01y2jtd41","country_code":"US","type":"education","lineage":["https://openalex.org/I135310074"]},{"id":"https://openalex.org/I4210103341","display_name":"University of Wisconsin Carbone Cancer Center","ror":"https://ror.org/01e4byj08","country_code":"US","type":"funder","lineage":["https://openalex.org/I2799905417","https://openalex.org/I4210103341","https://openalex.org/I4210132596"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael A. Newton","raw_affiliation_strings":["Center for High Throughput Computing, Department of Computer Sciences, University of Wisconsin-Madison, 1210 W. Dayton St., Madison, Wisconsin 53706, United States","\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States","\u2021 Department of Statistics and \u2225 Department of Biostatistics and Medical Informatics, University of Wisconsin-Madison, 1300 University Ave., Madison, Wisconsin 53706, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for High Throughput Computing, Department of Computer Sciences, University of Wisconsin-Madison, 1210 W. Dayton St., Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074"]},{"raw_affiliation_string":"\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States","institution_ids":["https://openalex.org/I4210103341"]},{"raw_affiliation_string":"\u2021 Department of Statistics and \u2225 Department of Biostatistics and Medical Informatics, University of Wisconsin-Madison, 1300 University Ave., Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069266537","display_name":"F. Michael Hoffmann","orcid":"https://orcid.org/0000-0002-2770-9656"},"institutions":[{"id":"https://openalex.org/I4210103341","display_name":"University of Wisconsin Carbone Cancer Center","ror":"https://ror.org/01e4byj08","country_code":"US","type":"funder","lineage":["https://openalex.org/I2799905417","https://openalex.org/I4210103341","https://openalex.org/I4210132596"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"F. Michael Hoffmann","raw_affiliation_strings":["\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States","institution_ids":["https://openalex.org/I4210103341"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081251881","display_name":"Scott A. Wildman","orcid":"https://orcid.org/0000-0002-8598-0751"},"institutions":[{"id":"https://openalex.org/I4210103341","display_name":"University of Wisconsin Carbone Cancer Center","ror":"https://ror.org/01e4byj08","country_code":"US","type":"funder","lineage":["https://openalex.org/I2799905417","https://openalex.org/I4210103341","https://openalex.org/I4210132596"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Scott A. Wildman","raw_affiliation_strings":["\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States"],"raw_orcid":"https://orcid.org/0000-0002-8598-0751","affiliations":[{"raw_affiliation_string":"\u2020 Small Molecule Screening Facility, UW Carbone Cancer Center, School of Medicine and Public Health and \u22a5 McArdle Laboratory for Cancer Research, University of Wisconsin-Madison, 1111 Highland Ave., Madison, Wisconsin 53705, United States","institution_ids":["https://openalex.org/I4210103341"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5081251881"],"corresponding_institution_ids":["https://openalex.org/I4210103341"],"apc_list":null,"apc_paid":null,"fwci":11.2468,"has_fulltext":false,"cited_by_count":108,"citation_normalized_percentile":{"value":0.98898222,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"57","issue":"7","first_page":"1579","last_page":"1590"},"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":0.9987000226974487,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9488999843597412,"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/artificial-intelligence","display_name":"Artificial intelligence","score":0.6472684144973755},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6444530487060547},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.64045250415802},{"id":"https://openalex.org/keywords/gradient-boosting","display_name":"Gradient boosting","score":0.5760133266448975},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5727983713150024},{"id":"https://openalex.org/keywords/boosting","display_name":"Boosting (machine learning)","score":0.5621981024742126},{"id":"https://openalex.org/keywords/quantile","display_name":"Quantile","score":0.4983365535736084},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.4611949920654297},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.43692609667778015},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.360245943069458},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.19706690311431885},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.14278730750083923},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14012375473976135},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.11972799897193909},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.08650130033493042}],"concepts":[{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6472684144973755},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6444530487060547},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.64045250415802},{"id":"https://openalex.org/C70153297","wikidata":"https://www.wikidata.org/wiki/Q5591907","display_name":"Gradient boosting","level":3,"score":0.5760133266448975},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5727983713150024},{"id":"https://openalex.org/C46686674","wikidata":"https://www.wikidata.org/wiki/Q466303","display_name":"Boosting (machine learning)","level":2,"score":0.5621981024742126},{"id":"https://openalex.org/C118671147","wikidata":"https://www.wikidata.org/wiki/Q578714","display_name":"Quantile","level":2,"score":0.4983365535736084},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.4611949920654297},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.43692609667778015},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.360245943069458},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.19706690311431885},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.14278730750083923},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14012375473976135},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.11972799897193909},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.08650130033493042},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"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":"D000069550","descriptor_name":"Machine Learning","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":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.7b00153","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00153","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:28654262","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28654262","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:pubmedcentral.nih.gov:5872818","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5872818","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:5872818","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5872818","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/1","display_name":"No poverty","score":0.6399999856948853}],"awards":[{"id":"https://openalex.org/G4811320747","display_name":null,"funder_award_id":"1U54AI117924","funder_id":"https://openalex.org/F4320337355","funder_display_name":"National Institute of Allergy and Infectious Diseases"},{"id":"https://openalex.org/G7964946419","display_name":null,"funder_award_id":"1321762","funder_id":"https://openalex.org/F4320337563","funder_display_name":"Division of Advanced Cyberinfrastructure"},{"id":"https://openalex.org/G8051917394","display_name":null,"funder_award_id":"1148698","funder_id":"https://openalex.org/F4320336454","funder_display_name":"Division of Physics"}],"funders":[{"id":"https://openalex.org/F4320306555","display_name":"Wisconsin Alumni Research Foundation","ror":"https://ror.org/00hwxbz16"},{"id":"https://openalex.org/F4320333377","display_name":"Office of the Vice Chancellor for Research and Graduate Education, University of Wisconsin-Madison","ror":null},{"id":"https://openalex.org/F4320336454","display_name":"Division of Physics","ror":"https://ror.org/04ap5x931"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"},{"id":"https://openalex.org/F4320337355","display_name":"National Institute of Allergy and Infectious Diseases","ror":"https://ror.org/043z4tv69"},{"id":"https://openalex.org/F4320337472","display_name":"National Center for Advancing Translational Sciences","ror":"https://ror.org/04pw6fb54"},{"id":"https://openalex.org/F4320337563","display_name":"Division of Advanced Cyberinfrastructure","ror":"https://ror.org/04nh1dc89"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W1799353131","https://openalex.org/W1925334442","https://openalex.org/W1968319881","https://openalex.org/W1980949045","https://openalex.org/W1984476711","https://openalex.org/W1986240377","https://openalex.org/W1988437166","https://openalex.org/W2001816314","https://openalex.org/W2002733813","https://openalex.org/W2008732224","https://openalex.org/W2011301426","https://openalex.org/W2015688756","https://openalex.org/W2015907087","https://openalex.org/W2024046085","https://openalex.org/W2028629022","https://openalex.org/W2030686695","https://openalex.org/W2031390939","https://openalex.org/W2035292911","https://openalex.org/W2038033854","https://openalex.org/W2042572511","https://openalex.org/W2044444984","https://openalex.org/W2049633694","https://openalex.org/W2051060071","https://openalex.org/W2052666656","https://openalex.org/W2054622040","https://openalex.org/W2060284524","https://openalex.org/W2071717945","https://openalex.org/W2072682248","https://openalex.org/W2078374001","https://openalex.org/W2091429460","https://openalex.org/W2093426296","https://openalex.org/W2095501702","https://openalex.org/W2101234009","https://openalex.org/W2105668062","https://openalex.org/W2121895929","https://openalex.org/W2124088880","https://openalex.org/W2129018774","https://openalex.org/W2132629607","https://openalex.org/W2134967712","https://openalex.org/W2135817448","https://openalex.org/W2148317584","https://openalex.org/W2165565773","https://openalex.org/W2191053675","https://openalex.org/W2208175234","https://openalex.org/W2295598076","https://openalex.org/W2320211095","https://openalex.org/W2429079944","https://openalex.org/W2488678869","https://openalex.org/W2526925775","https://openalex.org/W2787894218","https://openalex.org/W2911964244","https://openalex.org/W3100704554","https://openalex.org/W3102476541","https://openalex.org/W4252750162"],"related_works":["https://openalex.org/W2967733078","https://openalex.org/W3204430031","https://openalex.org/W3137904399","https://openalex.org/W4310492845","https://openalex.org/W2885778889","https://openalex.org/W4310224730","https://openalex.org/W2766514146","https://openalex.org/W4289703016","https://openalex.org/W2885516856","https://openalex.org/W3094138326"],"abstract_inverted_index":{"In":[0],"structure-based":[1],"virtual":[2],"screening,":[3],"compound":[4],"ranking":[5,22],"through":[6],"a":[7,12,26,46,63,151,156],"consensus":[8,42,67,95,130],"of":[9,14,102,149],"scores":[10,24],"from":[11,25,92],"variety":[13],"docking":[15,105,109,153],"programs":[16],"or":[17],"scoring":[18,43],"functions,":[19],"rather":[20],"than":[21],"by":[23],"single":[27,152],"program,":[28],"provides":[29],"better":[30],"predictive":[31],"performance":[32,36,83,148],"and":[33,61,74,86,111,121,143],"reduces":[34],"target":[35,116],"variability.":[37],"Here":[38],"we":[39,79],"compare":[40],"traditional":[41,129],"methods":[44,110,133],"with":[45],"novel,":[47],"unsupervised":[48],"gradient":[49,122],"boosting":[50,123],"approach.":[51],"We":[52],"also":[53],"observed":[54],"increased":[55],"score":[56,68,72],"variation":[57],"among":[58],"active":[59],"ligands":[60],"developed":[62],"statistical":[64],"mixture":[65,119],"model":[66,120],"based":[69],"on":[70,88,155],"combining":[71],"means":[73],"variances.":[75],"To":[76],"evaluate":[77],"performance,":[78],"used":[80],"the":[81,100,128,145],"common":[82],"metrics":[84],"ROCAUC":[85],"EF1":[87],"21":[89],"benchmark":[90],"targets":[91,139],"DUD-E.":[93],"Traditional":[94],"methods,":[96],"such":[97],"as":[98],"taking":[99],"mean":[101],"quantile":[103],"normalized":[104],"scores,":[106],"outperformed":[107],"individual":[108],"are":[112,134],"more":[113],"robust":[114],"to":[115,137],"variation.":[117],"The":[118],"provided":[124],"further":[125],"improvements":[126],"over":[127],"methods.":[131],"These":[132],"readily":[135],"applicable":[136],"new":[138,157],"in":[140],"academic":[141],"research":[142],"overcome":[144],"potentially":[146],"poor":[147],"using":[150],"method":[154],"target.":[158]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":23},{"year":2020,"cited_by_count":12},{"year":2019,"cited_by_count":21},{"year":2018,"cited_by_count":13},{"year":2017,"cited_by_count":1}],"updated_date":"2026-06-20T22:02:38.213706","created_date":"2025-10-10T00:00:00"}
