{"id":"https://openalex.org/W2168143472","doi":"https://doi.org/10.1109/acc.2005.1470087","title":"A deterministic annealing approach to combinatorial library design for drug discovery","display_name":"A deterministic annealing approach to combinatorial library design for drug discovery","publication_year":2005,"publication_date":"2005-08-10","ids":{"openalex":"https://openalex.org/W2168143472","doi":"https://doi.org/10.1109/acc.2005.1470087","mag":"2168143472"},"language":"en","primary_location":{"id":"doi:10.1109/acc.2005.1470087","is_oa":false,"landing_page_url":"https://doi.org/10.1109/acc.2005.1470087","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 2005, American Control Conference, 2005.","raw_type":"proceedings-article"},"type":"conference-paper","indexed_in":["crossref"],"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/A5061931985","display_name":"Puneet Sharma","orcid":"https://orcid.org/0000-0001-7839-0051"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"P. Sharma","raw_affiliation_strings":["Coordinated Science Laboratory and Department of General Engineering, University of Illinois, Urbana-Champaign, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Coordinated Science Laboratory and Department of General Engineering, University of Illinois, Urbana-Champaign, USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051680600","display_name":"Srinivasa M. Salapaka","orcid":"https://orcid.org/0000-0002-3259-6027"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"S. Salapaka","raw_affiliation_strings":["Department of Mechanical and Industrial Engineering, University of Illinois, Urbana-Champaign, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical and Industrial Engineering, University of Illinois, Urbana-Champaign, USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043282337","display_name":"Carolyn L. Beck","orcid":"https://orcid.org/0000-0003-4880-6380"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"C. Beck","raw_affiliation_strings":["Coordinated Science Laboratory and Department of General Engineering, University of Illinois, Urbana-Champaign, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Coordinated Science Laboratory and Department of General Engineering, University of Illinois, Urbana-Champaign, USA","institution_ids":["https://openalex.org/I157725225"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I157725225"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":null,"first_page":"979","last_page":"984"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.998199999332428,"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":0.998199999332428,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9796000123023987,"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"}},{"id":"https://openalex.org/T10100","display_name":"Metaheuristic Optimization Algorithms Research","score":0.9556999802589417,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/simulated-annealing","display_name":"Simulated annealing","score":0.8188632726669312},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6724199056625366},{"id":"https://openalex.org/keywords/representativeness-heuristic","display_name":"Representativeness heuristic","score":0.668610692024231},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6223180890083313},{"id":"https://openalex.org/keywords/cluster-analysis","display_name":"Cluster analysis","score":0.5850507020950317},{"id":"https://openalex.org/keywords/algorithm-design","display_name":"Algorithm design","score":0.4609862267971039},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.36291322112083435},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.35052257776260376},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3489605188369751},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.19959428906440735},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1478053331375122},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1396312713623047}],"concepts":[{"id":"https://openalex.org/C126980161","wikidata":"https://www.wikidata.org/wiki/Q863783","display_name":"Simulated annealing","level":2,"score":0.8188632726669312},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6724199056625366},{"id":"https://openalex.org/C37381756","wikidata":"https://www.wikidata.org/wiki/Q20203288","display_name":"Representativeness heuristic","level":2,"score":0.668610692024231},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6223180890083313},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.5850507020950317},{"id":"https://openalex.org/C106516650","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm design","level":2,"score":0.4609862267971039},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.36291322112083435},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.35052257776260376},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3489605188369751},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.19959428906440735},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1478053331375122},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1396312713623047},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/acc.2005.1470087","is_oa":false,"landing_page_url":"https://doi.org/10.1109/acc.2005.1470087","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 2005, American Control Conference, 2005.","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":11,"referenced_works":["https://openalex.org/W1521430106","https://openalex.org/W1634005169","https://openalex.org/W1982447391","https://openalex.org/W1986170186","https://openalex.org/W2024060531","https://openalex.org/W2025887562","https://openalex.org/W2036961383","https://openalex.org/W2123923211","https://openalex.org/W2150593711","https://openalex.org/W2152151913","https://openalex.org/W2161877964"],"related_works":["https://openalex.org/W3159631231","https://openalex.org/W4306248409","https://openalex.org/W4211213551","https://openalex.org/W2332151799","https://openalex.org/W2062728131","https://openalex.org/W1824075546","https://openalex.org/W2103926897","https://openalex.org/W2101250918","https://openalex.org/W2101527510","https://openalex.org/W2105236412"],"abstract_inverted_index":{"In":[0],"this":[1,73],"paper":[2],"we":[3],"propose":[4],"a":[5,12,27,63],"new":[6],"algorithm":[7,23,33,42],"for":[8,16,35,66],"the":[9,17,30,54,58],"design":[10],"of":[11,19,29,51,61,75],"lead":[13,64],"generation":[14],"library":[15,76],"purpose":[18],"drug":[20,67],"discovery.":[21],"The":[22,41],"is":[24],"based":[25],"on":[26],"modification":[28],"deterministic":[31],"annealing":[32],"used":[34],"clustering":[36],"and":[37,49],"locational":[38],"optimization":[39],"problems.":[40],"addresses":[43],"two":[44],"key":[45],"criteria":[46],"namely,":[47],"diversity":[48],"representativeness":[50],"compounds":[52],"in":[53],"obtained":[55],"library.":[56],"Thus":[57],"time-intensive":[59],"process":[60],"finding":[62],"compound":[65],"discovery":[68],"can":[69],"he":[70],"accelerated":[71],"using":[72],"technique":[74],"design.":[77]},"counts_by_year":[],"updated_date":"2026-07-14T23:27:15.235271","created_date":"2025-10-10T00:00:00"}
