{"id":"https://openalex.org/W2006322600","doi":"https://doi.org/10.1021/ci990327n","title":"Automated Pharmacophore Identification for Large Chemical Data Sets","display_name":"Automated Pharmacophore Identification for Large Chemical Data Sets","publication_year":1999,"publication_date":"1999-08-19","ids":{"openalex":"https://openalex.org/W2006322600","doi":"https://doi.org/10.1021/ci990327n","mag":"2006322600","pmid":"https://pubmed.ncbi.nlm.nih.gov/10529987"},"language":"en","primary_location":{"id":"doi:10.1021/ci990327n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990327n","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/A5101726496","display_name":"Xin Chen","orcid":"https://orcid.org/0000-0001-7234-8135"},"institutions":[{"id":"https://openalex.org/I4210086271","display_name":"Alcon (United States)","ror":"https://ror.org/000s8jb40","country_code":"US","type":"company","lineage":["https://openalex.org/I4210086271","https://openalex.org/I4210155258"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Xin Chen","raw_affiliation_strings":["Chemoinformatics Group, Research Information Systems, Glaxo Wellcome Inc., Research Triangle Park, North Carolina 27709, Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, and Medicinal Chemistry, Alcon Laboratories Inc., Fort Worth, Texas 76134"],"affiliations":[{"raw_affiliation_string":"Chemoinformatics Group, Research Information Systems, Glaxo Wellcome Inc., Research Triangle Park, North Carolina 27709, Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, and Medicinal Chemistry, Alcon Laboratories Inc., Fort Worth, Texas 76134","institution_ids":["https://openalex.org/I4210086271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5098221236","display_name":"Rusinko","orcid":null},"institutions":[{"id":"https://openalex.org/I4210086271","display_name":"Alcon (United States)","ror":"https://ror.org/000s8jb40","country_code":"US","type":"company","lineage":["https://openalex.org/I4210086271","https://openalex.org/I4210155258"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rusinko","raw_affiliation_strings":["Chemoinformatics Group, Research Information Systems, Glaxo Wellcome Inc., Research Triangle Park, North Carolina 27709, Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, and Medicinal Chemistry, Alcon Laboratories Inc., Fort Worth, Texas 76134"],"affiliations":[{"raw_affiliation_string":"Chemoinformatics Group, Research Information Systems, Glaxo Wellcome Inc., Research Triangle Park, North Carolina 27709, Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, and Medicinal Chemistry, Alcon Laboratories Inc., Fort Worth, Texas 76134","institution_ids":["https://openalex.org/I4210086271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084415250","display_name":"Alexandler Tropsha","orcid":null},"institutions":[{"id":"https://openalex.org/I4210086271","display_name":"Alcon (United States)","ror":"https://ror.org/000s8jb40","country_code":"US","type":"company","lineage":["https://openalex.org/I4210086271","https://openalex.org/I4210155258"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexandler Tropsha","raw_affiliation_strings":["Chemoinformatics Group, Research Information Systems, Glaxo Wellcome Inc., Research Triangle Park, North Carolina 27709, Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, and Medicinal Chemistry, Alcon Laboratories Inc., Fort Worth, Texas 76134"],"affiliations":[{"raw_affiliation_string":"Chemoinformatics Group, Research Information Systems, Glaxo Wellcome Inc., Research Triangle Park, North Carolina 27709, Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, and Medicinal Chemistry, Alcon Laboratories Inc., Fort Worth, Texas 76134","institution_ids":["https://openalex.org/I4210086271"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101659406","display_name":"S. Stanley Young","orcid":"https://orcid.org/0000-0002-7084-0932"},"institutions":[{"id":"https://openalex.org/I4210086271","display_name":"Alcon (United States)","ror":"https://ror.org/000s8jb40","country_code":"US","type":"company","lineage":["https://openalex.org/I4210086271","https://openalex.org/I4210155258"]},{"id":"https://openalex.org/I4210156610","display_name":"GlaxoSmithKline (Netherlands)","ror":"https://ror.org/05atcw115","country_code":"NL","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210156610"]}],"countries":["NL","US"],"is_corresponding":false,"raw_author_name":"S. Stanley Young","raw_affiliation_strings":["Chemoinformatics Group, Research Information Systems, Glaxo Wellcome Inc., Research Triangle Park, North Carolina 27709, Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, and Medicinal Chemistry, Alcon Laboratories Inc., Fort Worth, Texas 76134","GlaxoSmithKline"],"affiliations":[{"raw_affiliation_string":"Chemoinformatics Group, Research Information Systems, Glaxo Wellcome Inc., Research Triangle Park, North Carolina 27709, Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, and Medicinal Chemistry, Alcon Laboratories Inc., Fort Worth, Texas 76134","institution_ids":["https://openalex.org/I4210086271"]},{"raw_affiliation_string":"GlaxoSmithKline","institution_ids":["https://openalex.org/I4210156610"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5101726496"],"corresponding_institution_ids":["https://openalex.org/I4210086271"],"apc_list":null,"apc_paid":null,"fwci":4.9672,"has_fulltext":false,"cited_by_count":80,"citation_normalized_percentile":{"value":0.96307857,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"39","issue":"5","first_page":"887","last_page":"896"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9980999827384949,"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":0.9980999827384949,"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":0.9976999759674072,"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":0.9749000072479248,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.9364858269691467},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.7926987409591675},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.47933611273765564},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4229428768157959},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3829999566078186},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.2212119996547699},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08163386583328247}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9364858269691467},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.7926987409591675},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.47933611273765564},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4229428768157959},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3829999566078186},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2212119996547699},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08163386583328247},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000806","descriptor_name":"Angiotensin-Converting Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000806","descriptor_name":"Angiotensin-Converting Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000806","descriptor_name":"Angiotensin-Converting Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000806","descriptor_name":"Angiotensin-Converting Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000806","descriptor_name":"Angiotensin-Converting Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000806","descriptor_name":"Angiotensin-Converting Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","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":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","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":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci990327n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990327n","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:10529987","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10529987","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W7619323","https://openalex.org/W1542150362","https://openalex.org/W1967607923","https://openalex.org/W1972582090","https://openalex.org/W1973055726","https://openalex.org/W1973611342","https://openalex.org/W1986170186","https://openalex.org/W1989427151","https://openalex.org/W2003861094","https://openalex.org/W2005685204","https://openalex.org/W2006661331","https://openalex.org/W2015561117","https://openalex.org/W2026470547","https://openalex.org/W2031415145","https://openalex.org/W2037111659","https://openalex.org/W2037261712","https://openalex.org/W2039047003","https://openalex.org/W2043979050","https://openalex.org/W2044038786","https://openalex.org/W2046311259","https://openalex.org/W2050251045","https://openalex.org/W2053410279","https://openalex.org/W2061660567","https://openalex.org/W2068154266","https://openalex.org/W2071958671","https://openalex.org/W2079912994","https://openalex.org/W2083067601","https://openalex.org/W2084541152","https://openalex.org/W2092399057","https://openalex.org/W2093814695","https://openalex.org/W2093980638","https://openalex.org/W2095534911","https://openalex.org/W2126359798","https://openalex.org/W2126843316","https://openalex.org/W2146143186","https://openalex.org/W2161239029","https://openalex.org/W3147295069","https://openalex.org/W4248045574","https://openalex.org/W4249367555","https://openalex.org/W4319054542","https://openalex.org/W4366445347"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487","https://openalex.org/W2770470780"],"abstract_inverted_index":{"The":[0,52],"identification":[1,54],"of":[2,23,25,70,79,86,91,103],"three-dimensional":[3],"pharmacophores":[4,81,113],"from":[5,82,120],"large,":[6],"heterogeneous":[7],"data":[8,50,84,109],"sets":[9],"is":[10,56,77],"still":[11],"an":[12],"unsolved":[13],"problem.":[14],"We":[15],"developed":[16],"a":[17,35,42,83],"novel":[18],"program,":[19],"SCAMPI":[20],"(statistical":[21],"classification":[22],"activities":[24],"molecules":[26],"for":[27,30,94],"pharmacophore":[28,53,73],"identification),":[29],"this":[31],"purpose":[32],"by":[33],"combining":[34],"fast":[36],"conformation":[37,63],"search":[38],"with":[39,89,116],"recursive":[40],"partitioning,":[41],"data-mining":[43],"technique,":[44],"which":[45],"can":[46],"easily":[47],"handle":[48],"large":[49],"sets.":[51],"process":[55],"designed":[57],"to":[58],"run":[59],"recursively,":[60],"and":[61,97],"the":[62,68,71,111,117,121],"spaces":[64],"are":[65,114],"resampled":[66],"under":[67],"constraints":[69],"evolving":[72],"model.":[74],"This":[75],"program":[76],"capable":[78],"deriving":[80],"set":[85],"1000-2000":[87],"compounds,":[88],"thousands":[90],"conformations":[92],"generated":[93],"each":[95],"compound":[96],"in":[98],"less":[99],"than":[100],"1":[101],"day":[102],"computational":[104],"time.":[105],"For":[106],"two":[107],"test":[108],"sets,":[110],"identified":[112],"consistent":[115],"known":[118],"results":[119],"literature.":[122]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}