{"id":"https://openalex.org/W2219729299","doi":"https://doi.org/10.1021/ci0255836","title":"Optimizing the Size and Configuration of Combinatorial Libraries","display_name":"Optimizing the Size and Configuration of Combinatorial Libraries","publication_year":2002,"publication_date":"2002-12-21","ids":{"openalex":"https://openalex.org/W2219729299","doi":"https://doi.org/10.1021/ci0255836","mag":"2219729299","pmid":"https://pubmed.ncbi.nlm.nih.gov/12653500"},"language":"en","primary_location":{"id":"doi:10.1021/ci0255836","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0255836","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/A5065560511","display_name":"Trudi Wright","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":"Trudi Wright","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, 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, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I91136226","https://openalex.org/I188950975"]}]},{"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":["Krebs Institute for Biomolecular Research and Department of Information Studies, 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, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I91136226","https://openalex.org/I188950975"]}]},{"author_position":"middle","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/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":"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, 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, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I91136226","https://openalex.org/I188950975"]}]},{"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":["Krebs Institute for Biomolecular Research and Department of Information Studies, 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, and GlaxoSmithKline, Gunnels Wood Road, Stevenage, SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I91136226","https://openalex.org/I188950975"]}]}],"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":5.2495,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.96515843,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"43","issue":"2","first_page":"381","last_page":"390"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9988999962806702,"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":0.9988999962806702,"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/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9763000011444092,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11053","display_name":"Process Optimization and Integration","score":0.9710000157356262,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/simulated-annealing","display_name":"Simulated annealing","score":0.7424399256706238},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6273396015167236},{"id":"https://openalex.org/keywords/component","display_name":"Component (thermodynamics)","score":0.5997244119644165},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.4854584336280823},{"id":"https://openalex.org/keywords/compromise","display_name":"Compromise","score":0.47599518299102783},{"id":"https://openalex.org/keywords/genetic-algorithm","display_name":"Genetic algorithm","score":0.4687010943889618},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.2625088095664978},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2000769078731537},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.07921674847602844}],"concepts":[{"id":"https://openalex.org/C126980161","wikidata":"https://www.wikidata.org/wiki/Q863783","display_name":"Simulated annealing","level":2,"score":0.7424399256706238},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6273396015167236},{"id":"https://openalex.org/C168167062","wikidata":"https://www.wikidata.org/wiki/Q1117970","display_name":"Component (thermodynamics)","level":2,"score":0.5997244119644165},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.4854584336280823},{"id":"https://openalex.org/C46355384","wikidata":"https://www.wikidata.org/wiki/Q726686","display_name":"Compromise","level":2,"score":0.47599518299102783},{"id":"https://openalex.org/C8880873","wikidata":"https://www.wikidata.org/wiki/Q187787","display_name":"Genetic algorithm","level":2,"score":0.4687010943889618},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2625088095664978},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2000769078731537},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.07921674847602844},{"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/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.0},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0255836","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0255836","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:12653500","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12653500","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}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.4099999964237213,"id":"https://metadata.un.org/sdg/17","display_name":"Partnerships for the goals"}],"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":14,"referenced_works":["https://openalex.org/W1975293246","https://openalex.org/W1997429492","https://openalex.org/W1997757562","https://openalex.org/W1997833081","https://openalex.org/W2007066266","https://openalex.org/W2012943500","https://openalex.org/W2038441750","https://openalex.org/W2049682977","https://openalex.org/W2064798225","https://openalex.org/W2067582939","https://openalex.org/W2121365620","https://openalex.org/W3023540311","https://openalex.org/W4248107770","https://openalex.org/W4292408320"],"related_works":["https://openalex.org/W2379533788","https://openalex.org/W2360796461","https://openalex.org/W228124102","https://openalex.org/W2334330152","https://openalex.org/W4327850430","https://openalex.org/W1585212810","https://openalex.org/W2063202316","https://openalex.org/W1939200287","https://openalex.org/W2944850467","https://openalex.org/W2360177438"],"abstract_inverted_index":{"This":[0,106],"paper":[1],"addresses":[2],"a":[3,74,95,144,149],"major":[4],"issue":[5],"in":[6,45,103],"library":[7,15,83,90,147],"design,":[8],"namely":[9],"how":[10],"to":[11,81,112,116,124,139],"efficiently":[12],"optimize":[13],"the":[14,50,101,104,110,117],"size":[16,84],"(number":[17,22],"of":[18,23,52,97],"products)":[19],"and":[20,36,58,70,85,148],"configuration":[21,86],"reagents":[24],"at":[25],"each":[26],"position)":[27],"simultaneously":[28,55,87],"with":[29,88],"other":[30,89],"properties":[31],"such":[32,66],"as":[33,67],"diversity,":[34,57],"cost,":[35],"drug-like":[37],"physicochemical":[38],"property":[39],"profiles.":[40],"These":[41],"objectives":[42],"are":[43],"often":[44],"competition,":[46],"for":[47,62],"example,":[48],"minimizing":[49],"number":[51],"reactants":[53],"while":[54],"maximizing":[56],"thus":[59],"present":[60],"difficulties":[61],"traditional":[63],"optimization":[64],"methods":[65],"genetic":[68,76],"algorithms":[69],"simulated":[71],"annealing.":[72],"Here,":[73],"multiobjective":[75],"algorithm":[77],"(MOGA)":[78],"is":[79,94,107,121],"used":[80],"vary":[82],"properties.":[91],"The":[92,119,134],"result":[93],"family":[96],"solutions":[98],"that":[99],"explores":[100],"tradeoffs":[102],"objectives.":[105,118],"achieved":[108],"without":[109],"need":[111],"assign":[113],"relative":[114],"weights":[115],"user":[120],"then":[122],"able":[123],"make":[125],"an":[126,130],"informed":[127],"choice":[128],"on":[129],"appropriate":[131],"compromise":[132],"solution.":[133],"method":[135],"has":[136],"been":[137],"applied":[138],"two":[140],"different":[141],"virtual":[142],"libraries:":[143],"two-component":[145],"aminothiazole":[146],"four-component":[150],"benzodiazepine":[151],"library.":[152]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}