{"id":"https://openalex.org/W2007066266","doi":"https://doi.org/10.1021/ci010375j","title":"Combinatorial Library Design Using a Multiobjective Genetic Algorithm","display_name":"Combinatorial Library Design Using a Multiobjective Genetic Algorithm","publication_year":2002,"publication_date":"2002-01-31","ids":{"openalex":"https://openalex.org/W2007066266","doi":"https://doi.org/10.1021/ci010375j","mag":"2007066266","pmid":"https://pubmed.ncbi.nlm.nih.gov/11911707"},"language":"en","primary_location":{"id":"doi:10.1021/ci010375j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci010375j","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5030046388","display_name":"Valerie J. Gillet","orcid":"https://orcid.org/0000-0002-8403-3111"},"institutions":[{"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":"Valerie J. Gillet","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048790679","display_name":"Wael Khatib","orcid":null},"institutions":[{"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":"Wael Khatib","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102885255","display_name":"Peter Willett","orcid":"https://orcid.org/0000-0003-4591-7173"},"institutions":[{"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":"Peter Willett","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071374930","display_name":"P.J. Fleming","orcid":"https://orcid.org/0000-0001-9837-8404"},"institutions":[{"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":"Peter J. Fleming","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045116564","display_name":"Darren V. S. Green","orcid":"https://orcid.org/0000-0001-9063-2754"},"institutions":[{"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":"Darren V. S. Green","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, Department of Automatic Control and Systems Engineering, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I91136226"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I91136226"],"apc_list":null,"apc_paid":null,"fwci":11.2835,"has_fulltext":false,"cited_by_count":151,"citation_normalized_percentile":{"value":0.99016009,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"42","issue":"2","first_page":"375","last_page":"385"},"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/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9754999876022339,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9750000238418579,"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/compromise","display_name":"Compromise","score":0.709916889667511},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6490804553031921},{"id":"https://openalex.org/keywords/genetic-algorithm","display_name":"Genetic algorithm","score":0.5771209001541138},{"id":"https://openalex.org/keywords/combinatorial-optimization","display_name":"Combinatorial optimization","score":0.4766562581062317},{"id":"https://openalex.org/keywords/diversity","display_name":"Diversity (politics)","score":0.4511415958404541},{"id":"https://openalex.org/keywords/focus","display_name":"Focus (optics)","score":0.42465871572494507},{"id":"https://openalex.org/keywords/combinatorial-design","display_name":"Combinatorial design","score":0.421753466129303},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.40338027477264404},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3737126588821411},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2334914207458496},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.16894972324371338},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.07271108031272888},{"id":"https://openalex.org/keywords/sociology","display_name":"Sociology","score":0.06288918852806091}],"concepts":[{"id":"https://openalex.org/C46355384","wikidata":"https://www.wikidata.org/wiki/Q726686","display_name":"Compromise","level":2,"score":0.709916889667511},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6490804553031921},{"id":"https://openalex.org/C8880873","wikidata":"https://www.wikidata.org/wiki/Q187787","display_name":"Genetic algorithm","level":2,"score":0.5771209001541138},{"id":"https://openalex.org/C52692508","wikidata":"https://www.wikidata.org/wiki/Q1333872","display_name":"Combinatorial optimization","level":2,"score":0.4766562581062317},{"id":"https://openalex.org/C2781316041","wikidata":"https://www.wikidata.org/wiki/Q1230584","display_name":"Diversity (politics)","level":2,"score":0.4511415958404541},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.42465871572494507},{"id":"https://openalex.org/C122451846","wikidata":"https://www.wikidata.org/wiki/Q5150824","display_name":"Combinatorial design","level":2,"score":0.421753466129303},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.40338027477264404},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3737126588821411},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2334914207458496},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.16894972324371338},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.07271108031272888},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.06288918852806091},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C36289849","wikidata":"https://www.wikidata.org/wiki/Q34749","display_name":"Social science","level":1,"score":0.0},{"id":"https://openalex.org/C19165224","wikidata":"https://www.wikidata.org/wiki/Q23404","display_name":"Anthropology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci010375j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci010375j","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:11911707","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11911707","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 computer sciences","raw_type":null},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.8.6371","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.8.6371","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.lania.mx/~ccoello/EMOO/gillet02.pdf.gz","raw_type":"text"},{"id":"pmh:oai:eprints.whiterose.ac.uk:8080","is_oa":false,"landing_page_url":"http://eprints.whiterose.ac.uk/8080/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400854","display_name":"White Rose Research Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Quality Education","id":"https://metadata.un.org/sdg/4","score":0.4099999964237213}],"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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W621908693","https://openalex.org/W1549439022","https://openalex.org/W1550309246","https://openalex.org/W1557618397","https://openalex.org/W1977429173","https://openalex.org/W1989645050","https://openalex.org/W1997429492","https://openalex.org/W1997757562","https://openalex.org/W1997833081","https://openalex.org/W2012943500","https://openalex.org/W2013108712","https://openalex.org/W2013727775","https://openalex.org/W2033737277","https://openalex.org/W2033761784","https://openalex.org/W2036109172","https://openalex.org/W2038441750","https://openalex.org/W2049682977","https://openalex.org/W2050456292","https://openalex.org/W2052633277","https://openalex.org/W2058119599","https://openalex.org/W2073579345","https://openalex.org/W2088221622","https://openalex.org/W2121365620","https://openalex.org/W2135732933","https://openalex.org/W2261054240","https://openalex.org/W2486095760","https://openalex.org/W2523200819","https://openalex.org/W4233925078","https://openalex.org/W4237770976","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2801622120","https://openalex.org/W2164141394","https://openalex.org/W3036524962","https://openalex.org/W4240977217","https://openalex.org/W1967649051","https://openalex.org/W2508088450","https://openalex.org/W2308235663","https://openalex.org/W4378532420","https://openalex.org/W2773696050","https://openalex.org/W2145237060"],"abstract_inverted_index":{"Early":[0],"results":[1],"from":[2],"screening":[3],"combinatorial":[4,148],"libraries":[5,10,45],"have":[6],"been":[7],"disappointing":[8],"with":[9,26,116],"either":[11],"failing":[12],"to":[13,78,84,113,133],"deliver":[14],"the":[15,36,63,90,102,107,110],"improved":[16],"hit":[17],"rates":[18],"that":[19,28,46,66],"were":[20],"expected":[21],"or":[22],"resulting":[23],"in":[24,38],"hits":[25],"characteristics":[27,137],"make":[29,126],"them":[30],"undesirable":[31],"as":[32],"lead":[33],"compounds.":[34],"Consequently,":[35],"focus":[37],"library":[39,86,122],"design":[40,87],"has":[41],"shifted":[42],"toward":[43],"designing":[44],"are":[47,92,140],"optimized":[48],"on":[49,69,130,143],"multiple":[50],"properties":[51],"simultaneously,":[52],"for":[53],"example,":[54],"diversity":[55],"and":[56,74,95],"\"druglike\"":[57],"physicochemical":[58],"properties.":[59],"Here":[60],"we":[61],"describe":[62],"program":[64],"MoSELECT":[65,104,139],"is":[67,76],"based":[68,142],"a":[70,80,98,144],"multiobjective":[71,85],"genetic":[72],"algorithm":[73],"which":[75,131],"able":[77],"suggest":[79],"family":[81],"of":[82,138,146],"solutions":[83,91],"where":[88],"all":[89],"equally":[93],"valid":[94],"each":[96],"represents":[97],"different":[99,111,147],"compromise":[100],"between":[101,109],"objectives.":[103],"also":[105],"allows":[106],"relationships":[108],"objectives":[112,118],"be":[114],"explored":[115],"competing":[117],"easily":[119],"identified.":[120],"The":[121],"designer":[123],"can":[124],"then":[125],"an":[127],"informed":[128],"choice":[129],"solution(s)":[132],"explore.":[134],"Various":[135],"performance":[136],"reported":[141],"number":[145],"libraries.":[149]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":10},{"year":2012,"cited_by_count":11}],"updated_date":"2026-07-15T18:14:33.161393","created_date":"2025-10-10T00:00:00"}