{"id":"https://openalex.org/W2085564033","doi":"https://doi.org/10.1021/ci700239t","title":"Consensus Scoring with Feature Selection for Structure-Based Virtual Screening","display_name":"Consensus Scoring with Feature Selection for Structure-Based Virtual Screening","publication_year":2008,"publication_date":"2008-01-30","ids":{"openalex":"https://openalex.org/W2085564033","doi":"https://doi.org/10.1021/ci700239t","mag":"2085564033","pmid":"https://pubmed.ncbi.nlm.nih.gov/18229906"},"language":"en","primary_location":{"id":"doi:10.1021/ci700239t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700239t","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/A5017424655","display_name":"Reiji Teramoto","orcid":null},"institutions":[{"id":"https://openalex.org/I118347220","display_name":"NEC (Japan)","ror":"https://ror.org/04jndar25","country_code":"JP","type":"company","lineage":["https://openalex.org/I118347220"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Reiji Teramoto","raw_affiliation_strings":["Bio-IT Center and Nano Electronics Research Laboratories, NEC Corporation, 34, Miyukigaoka, Tsukuba, Ibaraki 305-8501, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bio-IT Center and Nano Electronics Research Laboratories, NEC Corporation, 34, Miyukigaoka, Tsukuba, Ibaraki 305-8501, Japan","institution_ids":["https://openalex.org/I118347220"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011169610","display_name":"Hiroaki Fukunishi","orcid":"https://orcid.org/0000-0003-1040-9814"},"institutions":[{"id":"https://openalex.org/I118347220","display_name":"NEC (Japan)","ror":"https://ror.org/04jndar25","country_code":"JP","type":"company","lineage":["https://openalex.org/I118347220"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroaki Fukunishi","raw_affiliation_strings":["Bio-IT Center and Nano Electronics Research Laboratories, NEC Corporation, 34, Miyukigaoka, Tsukuba, Ibaraki 305-8501, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bio-IT Center and Nano Electronics Research Laboratories, NEC Corporation, 34, Miyukigaoka, Tsukuba, Ibaraki 305-8501, Japan","institution_ids":["https://openalex.org/I118347220"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5017424655"],"corresponding_institution_ids":["https://openalex.org/I118347220"],"apc_list":null,"apc_paid":null,"fwci":7.3465,"has_fulltext":false,"cited_by_count":35,"citation_normalized_percentile":{"value":0.97246919,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"48","issue":"2","first_page":"288","last_page":"295"},"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9937999844551086,"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"}},{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9871000051498413,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8336591720581055},{"id":"https://openalex.org/keywords/feature-selection","display_name":"Feature selection","score":0.54278564453125},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.47467947006225586},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.46209588646888733},{"id":"https://openalex.org/keywords/scoring-algorithm","display_name":"Scoring algorithm","score":0.431618332862854},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3934025466442108},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.38747644424438477},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3789042830467224},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3419952988624573},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.26831376552581787},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.20866656303405762}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8336591720581055},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.54278564453125},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.47467947006225586},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.46209588646888733},{"id":"https://openalex.org/C83282275","wikidata":"https://www.wikidata.org/wiki/Q7435350","display_name":"Scoring algorithm","level":2,"score":0.431618332862854},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3934025466442108},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.38747644424438477},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3789042830467224},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3419952988624573},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.26831376552581787},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.20866656303405762}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"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":"D011485","descriptor_name":"Protein Binding","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":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D047495","descriptor_name":"PPAR gamma","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D047495","descriptor_name":"PPAR gamma","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D047495","descriptor_name":"PPAR gamma","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci700239t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700239t","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:18229906","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18229906","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":[{"score":0.6200000047683716,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":22,"referenced_works":["https://openalex.org/W1480376833","https://openalex.org/W1605578858","https://openalex.org/W1965207004","https://openalex.org/W1980949045","https://openalex.org/W1985767786","https://openalex.org/W2003356525","https://openalex.org/W2035292911","https://openalex.org/W2040496005","https://openalex.org/W2048207135","https://openalex.org/W2071717945","https://openalex.org/W2074218294","https://openalex.org/W2074978477","https://openalex.org/W2097233276","https://openalex.org/W2107506448","https://openalex.org/W2114212850","https://openalex.org/W2114779636","https://openalex.org/W2121895929","https://openalex.org/W2142771727","https://openalex.org/W2151942123","https://openalex.org/W2152040212","https://openalex.org/W2208175234","https://openalex.org/W4250830547"],"related_works":["https://openalex.org/W4293525103","https://openalex.org/W2071791280","https://openalex.org/W1714666523","https://openalex.org/W3200179079","https://openalex.org/W2060171382","https://openalex.org/W120026478","https://openalex.org/W2092688629","https://openalex.org/W3208376648","https://openalex.org/W4200127861","https://openalex.org/W2050066772"],"abstract_inverted_index":{"The":[0,122],"evaluation":[1],"of":[2,9,33,39,87,159,192],"ligand":[3,76,137],"conformations":[4,77],"is":[5,181,196],"a":[6,47],"crucial":[7],"aspect":[8],"structure-based":[10],"virtual":[11],"screening,":[12],"and":[13,95,98,116,135,139,144,219],"scoring":[14,23,35,42,66,81,89,133,147,162,206,223],"functions":[15,43,90,134,148,163,207,224],"play":[16],"significant":[17],"roles":[18],"in":[19],"it.":[20],"While":[21],"consensus":[22,65,101],"(CS)":[24],"generally":[25],"improves":[26],"enrichment":[27],"by":[28,212],"compensating":[29],"for":[30,103,149,177],"the":[31,37,85,131,145,157,160,168,193,221],"deficiencies":[32],"each":[34],"function,":[36],"strategy":[38],"how":[40],"individual":[41,146],"are":[44,55,225],"selected":[45,222],"remains":[46],"challenging":[48],"task":[49],"when":[50],"few":[51],"known":[52],"active":[53,210],"compounds":[54,211],"available.":[56],"To":[57],"address":[58],"this":[59],"problem,":[60],"we":[61,199],"propose":[62],"feature":[63,71,214],"selection-based":[64],"(FSCS),":[67],"which":[68,205],"performs":[69,184],"supervised":[70],"selection":[72,215],"with":[73,175],"docked":[74],"native":[75],"to":[78,129],"select":[79,130],"complementary":[80,132],"functions.":[82],"We":[83],"evaluated":[84],"enrichments":[86,138],"five":[88],"(F-Score,":[91],"D-Score,":[92],"PMF,":[93],"G-Score,":[94],"ChemScore),":[96],"FSCS,":[97],"RCS":[99,143],"(rank-by-rank":[100],"scoring)":[102],"four":[104],"different":[105],"target":[106,151,169],"proteins:":[107],"acetylcholine":[108],"esterase":[109],"(AChE),":[110],"thrombin":[111],"(thrombin),":[112],"phosphodiesterase":[113],"5":[114],"(PDE5),":[115],"peroxisome":[117],"proliferator-activated":[118],"receptor":[119],"gamma":[120],"(PPARgamma).":[121],"results":[123],"indicated":[124,155],"that":[125,140,156,182,201,220],"FSCS":[126,183],"was":[127],"able":[128],"enhance":[136],"it":[141],"outperformed":[142],"all":[150],"proteins.":[152],"They":[153],"also":[154],"performances":[158],"single":[161],"were":[164],"strongly":[165],"dependent":[166],"on":[167],"protein.":[170],"An":[171],"especially":[172],"favorable":[173],"result":[174],"implications":[176],"practical":[178],"drug":[179],"screening":[180],"well":[185],"even":[186],"if":[187],"only":[188],"one":[189,202],"3D":[190],"structure":[191],"protein-ligand":[194],"complex":[195],"known.":[197],"Moreover,":[198],"found":[200],"can":[203],"infer":[204],"significantly":[208],"enrich":[209],"using":[213],"before":[216],"actual":[217],"docking":[218],"complementary.":[226]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":3}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}