{"id":"https://openalex.org/W2077085434","doi":"https://doi.org/10.1021/ci700023y","title":"A Scalable Approach to Combinatorial Library Design for Drug Discovery","display_name":"A Scalable Approach to Combinatorial Library Design for Drug Discovery","publication_year":2007,"publication_date":"2007-12-06","ids":{"openalex":"https://openalex.org/W2077085434","doi":"https://doi.org/10.1021/ci700023y","mag":"2077085434","pmid":"https://pubmed.ncbi.nlm.nih.gov/18052333"},"language":"en","primary_location":{"id":"doi:10.1021/ci700023y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700023y","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/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":true,"raw_author_name":"Puneet Sharma","raw_affiliation_strings":["Department of Industrial and Enterprise Systems Engineering, University of Illinois at Urbana Champaign, 104 S. Mathews Avenue, Urbana, Illinois 61801, Department of Mechanical Science and Engineering, 1206 W. Green Street, Urbana, Illinois 61801, and Coordinated Science Laboratory, University of Illinois at Urbana Champaign, 1308 W. Main Street, Urbana, Illinois 61801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Industrial and Enterprise Systems Engineering, University of Illinois at Urbana Champaign, 104 S. Mathews Avenue, Urbana, Illinois 61801, Department of Mechanical Science and Engineering, 1206 W. Green Street, Urbana, Illinois 61801, and Coordinated Science Laboratory, University of Illinois at Urbana Champaign, 1308 W. Main Street, Urbana, Illinois 61801","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":"Srinivasa Salapaka","raw_affiliation_strings":["Department of Industrial and Enterprise Systems Engineering, University of Illinois at Urbana Champaign, 104 S. Mathews Avenue, Urbana, Illinois 61801, Department of Mechanical Science and Engineering, 1206 W. Green Street, Urbana, Illinois 61801, and Coordinated Science Laboratory, University of Illinois at Urbana Champaign, 1308 W. Main Street, Urbana, Illinois 61801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Industrial and Enterprise Systems Engineering, University of Illinois at Urbana Champaign, 104 S. Mathews Avenue, Urbana, Illinois 61801, Department of Mechanical Science and Engineering, 1206 W. Green Street, Urbana, Illinois 61801, and Coordinated Science Laboratory, University of Illinois at Urbana Champaign, 1308 W. Main Street, Urbana, Illinois 61801","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":"Carolyn Beck","raw_affiliation_strings":["Department of Industrial and Enterprise Systems Engineering, University of Illinois at Urbana Champaign, 104 S. Mathews Avenue, Urbana, Illinois 61801, Department of Mechanical Science and Engineering, 1206 W. Green Street, Urbana, Illinois 61801, and Coordinated Science Laboratory, University of Illinois at Urbana Champaign, 1308 W. Main Street, Urbana, Illinois 61801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Industrial and Enterprise Systems Engineering, University of Illinois at Urbana Champaign, 104 S. Mathews Avenue, Urbana, Illinois 61801, Department of Mechanical Science and Engineering, 1206 W. Green Street, Urbana, Illinois 61801, and Coordinated Science Laboratory, University of Illinois at Urbana Champaign, 1308 W. Main Street, Urbana, Illinois 61801","institution_ids":["https://openalex.org/I157725225"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5061931985"],"corresponding_institution_ids":["https://openalex.org/I157725225"],"apc_list":null,"apc_paid":null,"fwci":2.9457,"has_fulltext":false,"cited_by_count":30,"citation_normalized_percentile":{"value":0.90790066,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"48","issue":"1","first_page":"27","last_page":"41"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9951000213623047,"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/T11124","display_name":"Protein purification and stability","score":0.9714999794960022,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7495861053466797},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.6909634470939636},{"id":"https://openalex.org/keywords/simulated-annealing","display_name":"Simulated annealing","score":0.6177101731300354},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.6143860816955566},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.47651779651641846},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4625749886035919},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.45977649092674255},{"id":"https://openalex.org/keywords/key","display_name":"Key (lock)","score":0.4450216591358185},{"id":"https://openalex.org/keywords/truncation","display_name":"Truncation (statistics)","score":0.4384390711784363},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.42329972982406616},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3442307114601135},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.12898066639900208},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.10976448655128479}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7495861053466797},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.6909634470939636},{"id":"https://openalex.org/C126980161","wikidata":"https://www.wikidata.org/wiki/Q863783","display_name":"Simulated annealing","level":2,"score":0.6177101731300354},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.6143860816955566},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.47651779651641846},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4625749886035919},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.45977649092674255},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.4450216591358185},{"id":"https://openalex.org/C106195933","wikidata":"https://www.wikidata.org/wiki/Q7847935","display_name":"Truncation (statistics)","level":2,"score":0.4384390711784363},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.42329972982406616},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3442307114601135},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.12898066639900208},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.10976448655128479},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.0}],"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":"D003198","descriptor_name":"Computer Simulation","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":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"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":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D008390","descriptor_name":"Markov Chains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008390","descriptor_name":"Markov Chains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008390","descriptor_name":"Markov Chains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci700023y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700023y","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:18052333","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18052333","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W1568288531","https://openalex.org/W1587744656","https://openalex.org/W1634005169","https://openalex.org/W1986170186","https://openalex.org/W1990992471","https://openalex.org/W2005097199","https://openalex.org/W2007310248","https://openalex.org/W2021083597","https://openalex.org/W2024060531","https://openalex.org/W2025887562","https://openalex.org/W2032558547","https://openalex.org/W2033737277","https://openalex.org/W2036961383","https://openalex.org/W2048239613","https://openalex.org/W2061894301","https://openalex.org/W2069447707","https://openalex.org/W2071678676","https://openalex.org/W2091589454","https://openalex.org/W2098889731","https://openalex.org/W2124776405","https://openalex.org/W2150593711","https://openalex.org/W2152151913","https://openalex.org/W2161877964","https://openalex.org/W2952541077","https://openalex.org/W2993383518","https://openalex.org/W3145074154","https://openalex.org/W4238672164","https://openalex.org/W4248107770","https://openalex.org/W4252028749","https://openalex.org/W4253794406"],"related_works":["https://openalex.org/W1974935850","https://openalex.org/W2074350688","https://openalex.org/W2389214306","https://openalex.org/W3158981924","https://openalex.org/W4235240664","https://openalex.org/W2965083567","https://openalex.org/W2042589464","https://openalex.org/W4252883813","https://openalex.org/W2757182831","https://openalex.org/W1838576100"],"abstract_inverted_index":{"In":[0],"this":[1,69,107],"paper,":[2],"we":[3],"propose":[4],"an":[5],"algorithm":[6,20,75,85,108],"for":[7],"the":[8,23,34,53,65,79,82,95,110,113,128,143],"design":[9,50],"of":[10,27,31,47,81,106],"lead":[11,48],"generation":[12,49],"libraries":[13],"required":[14],"in":[15,33,64,68],"combinatorial":[16],"drug":[17],"discovery.":[18],"This":[19],"addresses":[21],"simultaneously":[22],"two":[24],"key":[25],"criteria":[26],"diversity":[28],"and":[29,37,118,130],"representativeness":[30],"compounds":[32],"resulting":[35],"library":[36],"is":[38,76,89],"computationally":[39,72],"efficient":[40,73],"when":[41],"applied":[42,122],"to":[43,86,91,99,116],"a":[44],"large":[45,136],"class":[46],"problems.":[51],"At":[52],"same":[54],"time,":[55],"additional":[56],"constraints":[57],"on":[58,123,142],"experimental":[59],"resources":[60],"are":[61],"also":[62],"incorporated":[63],"framework":[66],"presented":[67],"paper.":[70],"A":[71],"scalable":[74],"developed,":[77],"where":[78],"ability":[80],"deterministic":[83],"annealing":[84],"identify":[87],"clusters":[88],"exploited":[90],"truncate":[92],"computations":[93,100],"over":[94,101],"entire":[96],"data":[97,125,144],"set":[98],"individual":[102],"clusters.":[103],"An":[104],"analysis":[105,129],"quantifies":[109],"tradeoff":[111],"between":[112],"error":[114],"due":[115],"truncation":[117],"computational":[119],"effort.":[120],"Results":[121],"test":[124],"sets":[126],"corroborate":[127],"show":[131],"improvement":[132],"by":[133],"factors":[134],"as":[135,137],"10":[138],"or":[139],"more,":[140],"depending":[141],"sets.":[145]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"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"}