{"id":"https://openalex.org/W2952541077","doi":"https://doi.org/10.1021/ci9702858","title":"Experimental Designs for Selecting Molecules from Large Chemical Databases","display_name":"Experimental Designs for Selecting Molecules from Large Chemical Databases","publication_year":1997,"publication_date":"1997-09-01","ids":{"openalex":"https://openalex.org/W2952541077","doi":"https://doi.org/10.1021/ci9702858","mag":"2952541077"},"language":"en","primary_location":{"id":"doi:10.1021/ci9702858","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9702858","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"],"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/A5052240068","display_name":"Richard E. Higgs","orcid":"https://orcid.org/0000-0003-0162-4109"},"institutions":[{"id":"https://openalex.org/I168537998","display_name":"Eli Lilly (United States)","ror":"https://ror.org/01qat3289","country_code":"US","type":"company","lineage":["https://openalex.org/I168537998"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Richard E. Higgs","raw_affiliation_strings":["Statistical and Mathematical Sciences and Technology Core Research, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Statistical and Mathematical Sciences and Technology Core Research, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285","institution_ids":["https://openalex.org/I168537998"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077563647","display_name":"Kerry G. Bemis","orcid":null},"institutions":[{"id":"https://openalex.org/I168537998","display_name":"Eli Lilly (United States)","ror":"https://ror.org/01qat3289","country_code":"US","type":"company","lineage":["https://openalex.org/I168537998"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kerry G. Bemis","raw_affiliation_strings":["Statistical and Mathematical Sciences and Technology Core Research, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Statistical and Mathematical Sciences and Technology Core Research, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285","institution_ids":["https://openalex.org/I168537998"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107841178","display_name":"Ian A. Watson","orcid":null},"institutions":[{"id":"https://openalex.org/I168537998","display_name":"Eli Lilly (United States)","ror":"https://ror.org/01qat3289","country_code":"US","type":"company","lineage":["https://openalex.org/I168537998"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ian A. Watson","raw_affiliation_strings":["Statistical and Mathematical Sciences and Technology Core Research, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Statistical and Mathematical Sciences and Technology Core Research, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285","institution_ids":["https://openalex.org/I168537998"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035459578","display_name":"James H. Wikel","orcid":"https://orcid.org/0000-0003-2823-7854"},"institutions":[{"id":"https://openalex.org/I168537998","display_name":"Eli Lilly (United States)","ror":"https://ror.org/01qat3289","country_code":"US","type":"company","lineage":["https://openalex.org/I168537998"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James H. Wikel","raw_affiliation_strings":["Statistical and Mathematical Sciences and Technology Core Research, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Statistical and Mathematical Sciences and Technology Core Research, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285","institution_ids":["https://openalex.org/I168537998"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I168537998"],"apc_list":null,"apc_paid":null,"fwci":4.9748,"has_fulltext":false,"cited_by_count":88,"citation_normalized_percentile":{"value":0.9667573,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"37","issue":"5","first_page":"861","last_page":"870"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9970999956130981,"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"}},"topics":[{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9970999956130981,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.994700014591217,"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/T10317","display_name":"Advanced Database Systems and Queries","score":0.9799000024795532,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"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/unix","display_name":"Unix","score":0.7242128252983093},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6657512187957764},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.6095734238624573},{"id":"https://openalex.org/keywords/enhanced-data-rates-for-gsm-evolution","display_name":"Enhanced Data Rates for GSM Evolution","score":0.5405617356300354},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.4905237555503845},{"id":"https://openalex.org/keywords/workstation","display_name":"Workstation","score":0.44605544209480286},{"id":"https://openalex.org/keywords/multiprocessing","display_name":"Multiprocessing","score":0.43516626954078674},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.41122978925704956},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3569154143333435},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3528156280517578},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.17981824278831482},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1645948588848114},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.10624834895133972},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.0882655680179596}],"concepts":[{"id":"https://openalex.org/C112968700","wikidata":"https://www.wikidata.org/wiki/Q11368","display_name":"Unix","level":3,"score":0.7242128252983093},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6657512187957764},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.6095734238624573},{"id":"https://openalex.org/C162307627","wikidata":"https://www.wikidata.org/wiki/Q204833","display_name":"Enhanced Data Rates for GSM Evolution","level":2,"score":0.5405617356300354},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.4905237555503845},{"id":"https://openalex.org/C67953723","wikidata":"https://www.wikidata.org/wiki/Q192525","display_name":"Workstation","level":2,"score":0.44605544209480286},{"id":"https://openalex.org/C4822641","wikidata":"https://www.wikidata.org/wiki/Q846651","display_name":"Multiprocessing","level":2,"score":0.43516626954078674},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.41122978925704956},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3569154143333435},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3528156280517578},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.17981824278831482},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1645948588848114},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.10624834895133972},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0882655680179596},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci9702858","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9702858","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"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5400000214576721,"display_name":"Industry, innovation and infrastructure","id":"https://metadata.un.org/sdg/9"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320307758","display_name":"Eli Lilly and Company","ror":"https://ror.org/01qat3289"},{"id":"https://openalex.org/F4320337380","display_name":"Division of Mathematical Sciences","ror":"https://ror.org/051fftw81"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W1975147762","https://openalex.org/W1976451754","https://openalex.org/W2000376564","https://openalex.org/W2002009218","https://openalex.org/W2017422910","https://openalex.org/W2046344452","https://openalex.org/W2069530087","https://openalex.org/W2078115945","https://openalex.org/W2088879945","https://openalex.org/W2089923519","https://openalex.org/W2325227998","https://openalex.org/W4238091855","https://openalex.org/W4247504216","https://openalex.org/W4255469293"],"related_works":["https://openalex.org/W2033889310","https://openalex.org/W644889988","https://openalex.org/W2086577855","https://openalex.org/W1575418055","https://openalex.org/W189459719","https://openalex.org/W1564198055","https://openalex.org/W2105855614","https://openalex.org/W2045348955","https://openalex.org/W2352028719","https://openalex.org/W2114699295"],"abstract_inverted_index":{"Recent":[0],"developments":[1],"in":[2,11,109],"high-throughput":[3],"screening":[4],"and":[5,41,53,74],"combinatorial":[6],"chemistry":[7],"have":[8],"generated":[9],"interest":[10],"experimental":[12],"design":[13,98],"methods":[14,28],"to":[15,78,95],"select":[16],"subsets":[17],"of":[18,71,105],"molecules":[19,31,87,108],"from":[20,32,99],"large":[21,33,80],"chemical":[22,81],"databases.":[23,82],"In":[24],"this":[25],"manuscript":[26],"three":[27],"for":[29,63],"selecting":[30],"databases":[34],"are":[35,56,66],"described:":[36],"edge":[37],"designs,":[38,40],"spread":[39,52,97],"coverage":[42,54],"designs.":[43],"Two":[44],"algorithms":[45,59],"with":[46,68],"linear":[47],"time":[48],"complexity":[49],"that":[50],"approximate":[51],"designs":[55],"described.":[57],"These":[58],"can":[60],"be":[61,76],"threaded":[62],"multiprocessor":[64],"systems,":[65],"compatible":[67],"any":[69],"definition":[70],"molecular":[72,103],"distance,":[73],"may":[75],"applied":[77],"very":[79],"For":[83],"example,":[84],"ten":[85],"thousand":[86],"were":[88],"selected":[89],"using":[90],"the":[91],"maximum":[92],"dissimilarity":[93],"approximation":[94],"a":[96,100,114],"sixty-dimensional":[101],"simulated":[102],"database":[104],"one":[106],"million":[107],"approximately":[110],"6":[111],"h":[112],"on":[113],"UNIX":[115],"workstation.":[116]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2014,"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"}
