{"id":"https://openalex.org/W1966657120","doi":"https://doi.org/10.1021/ci800051h","title":"Evolving Interpretable Structure\u2212Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models","display_name":"Evolving Interpretable Structure\u2212Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models","publication_year":2008,"publication_date":"2008-07-19","ids":{"openalex":"https://openalex.org/W1966657120","doi":"https://doi.org/10.1021/ci800051h","mag":"1966657120","pmid":"https://pubmed.ncbi.nlm.nih.gov/18637673"},"language":"en","primary_location":{"id":"doi:10.1021/ci800051h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800051h","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/A5059606387","display_name":"Kristian Birchall","orcid":"https://orcid.org/0000-0001-9992-2555"},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]},{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Kristian Birchall","raw_affiliation_strings":["Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom, and GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom, and GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I188950975","https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030046388","display_name":"Valerie J. Gillet","orcid":"https://orcid.org/0000-0002-8403-3111"},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]},{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Valerie J. Gillet","raw_affiliation_strings":["Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom, and GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom, and GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I188950975","https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046590455","display_name":"Gavin Harper","orcid":null},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]},{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Gavin Harper","raw_affiliation_strings":["Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom, and GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom, and GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I188950975","https://openalex.org/I91136226"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5079075074","display_name":"Stephen D. Pickett","orcid":"https://orcid.org/0000-0002-0958-9830"},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]},{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stephen D. Pickett","raw_affiliation_strings":["Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom, and GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom, and GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I188950975","https://openalex.org/I91136226"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5030046388"],"corresponding_institution_ids":["https://openalex.org/I188950975","https://openalex.org/I91136226"],"apc_list":null,"apc_paid":null,"fwci":4.5535,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.94095841,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"48","issue":"8","first_page":"1558","last_page":"1570"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9948999881744385,"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":0.9948999881744385,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9469000101089478,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9362999796867371,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.46460193395614624},{"id":"https://openalex.org/keywords/multi-objective-optimization","display_name":"Multi-objective optimization","score":0.43491053581237793},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4116547107696533},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3510652780532837},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.34257519245147705},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.32895392179489136}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.46460193395614624},{"id":"https://openalex.org/C68781425","wikidata":"https://www.wikidata.org/wiki/Q2052203","display_name":"Multi-objective optimization","level":2,"score":0.43491053581237793},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4116547107696533},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3510652780532837},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.34257519245147705},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.32895392179489136}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","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":"D044263","descriptor_name":"Receptors, Serotonin, 5-HT1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D044263","descriptor_name":"Receptors, Serotonin, 5-HT1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D044263","descriptor_name":"Receptors, Serotonin, 5-HT1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058825","descriptor_name":"Serotonin 5-HT1 Receptor Agonists","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058825","descriptor_name":"Serotonin 5-HT1 Receptor Agonists","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058825","descriptor_name":"Serotonin 5-HT1 Receptor Agonists","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci800051h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800051h","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:18637673","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18637673","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":0.5,"display_name":"Reduced inequalities","id":"https://metadata.un.org/sdg/10"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320307773","display_name":"GlaxoSmithKline","ror":"https://ror.org/01xsqw823"},{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":19,"referenced_works":["https://openalex.org/W1976526581","https://openalex.org/W1978163942","https://openalex.org/W1978644181","https://openalex.org/W1984994707","https://openalex.org/W2014276094","https://openalex.org/W2035001688","https://openalex.org/W2040826404","https://openalex.org/W2049241863","https://openalex.org/W2059238819","https://openalex.org/W2084771292","https://openalex.org/W2112912103","https://openalex.org/W2125109129","https://openalex.org/W2138538314","https://openalex.org/W2142602210","https://openalex.org/W2143798637","https://openalex.org/W2155019998","https://openalex.org/W2203775767","https://openalex.org/W3023540311","https://openalex.org/W4235264713"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W3046775127","https://openalex.org/W3107602296","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W4364306694","https://openalex.org/W4312192474","https://openalex.org/W4283697347"],"abstract_inverted_index":{"A":[0],"multiobjective":[1],"evolutionary":[2],"algorithm":[3],"(MOEA)":[4],"is":[5,58,98,194,204,269],"described":[6],"for":[7,113,191,255],"evolving":[8],"multiple":[9,182],"structure-activity":[10,152,266],"relationships":[11],"(SARs).":[12],"The":[13,35,96,219],"SARs":[14,88,183],"are":[15,26,238,253],"encoded":[16],"in":[17,29,53,109,137,187,197,240,248,271],"easy-to-interpret":[18],"reduced":[19],"graph":[20],"queries":[21,174,237,262],"which":[22,57],"describe":[23],"features":[24],"that":[25,46,51,89,184],"preferentially":[27],"present":[28,270],"active":[30,242],"compounds":[31,243],"compared":[32],"to":[33,101],"inactives.":[34],"MOEA":[36,83,229],"addresses":[37],"a":[38,67,71,85,103,115,128,138,155,188,209,224,272],"limitation":[39],"associated":[40],"with":[41,70,105,177],"many":[42],"machine":[43],"learning":[44],"methods;":[45],"is,":[47],"the":[48,63,82,92,110,125,145,151,178,213,216,228,236,241,260],"inherent":[49],"tradeoff":[50],"exists":[52],"recall":[54,79,250],"and":[55,80,158,251],"precision":[56,118,131,252],"usually":[59],"handled":[60],"by":[61],"combining":[62,172],"two":[64,111],"objectives":[65],"into":[66,154,175],"single":[68,156,273],"measure":[69],"consequent":[72],"loss":[73],"of":[74,87,180,215,221,234],"control.":[75],"By":[76],"simultaneously":[77],"optimizing":[78],"precision,":[81],"generates":[84],"family":[86],"lie":[90],"on":[91,144],"precision-recall":[93],"(PR)":[94],"curve.":[95],"user":[97],"then":[99,170],"able":[100],"select":[102],"query":[104,119,132,143],"an":[106,164,231],"appropriate":[107,136],"balance":[108],"objectives:":[112],"example,":[114,192],"low":[116],"recall-high":[117],"may":[120,133,185],"be":[121,134,161],"preferred":[122],"when":[123],"establishing":[124],"SAR,":[126],"whereas":[127],"high":[129],"recall-low":[130],"more":[135,264],"virtual":[139],"screening":[140,199],"context.":[141],"Each":[142],"PR":[146],"curve":[147],"aims":[148],"at":[149],"capturing":[150,181],"information":[153,267],"representation,":[157],"each":[159],"can":[160],"considered":[162],"as":[163,193,208,223],"alternative":[165],"(equally":[166],"valid)":[167],"solution.":[168],"We":[169],"investigate":[171],"individual":[173,217],"teams":[176],"aim":[179],"exist":[186],"data":[189,200,257],"set,":[190],"commonly":[195],"seen":[196,254],"high-throughput":[198],"sets.":[201,258],"Team":[202],"formation":[203],"carried":[205],"out":[206],"iteratively":[207],"postprocessing":[210],"step":[211],"following":[212],"evolution":[214],"queries.":[218],"inclusion":[220],"uniqueness":[222],"third":[225],"objective":[226],"within":[227],"provides":[230],"effective":[232],"way":[233],"ensuring":[235],"complementary":[239],"they":[244],"describe.":[245],"Substantial":[246],"improvements":[247],"both":[249],"some":[256],"Furthermore,":[259],"resulting":[261],"provide":[263],"detailed":[265],"than":[268],"query.":[274]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":2}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}