{"id":"https://openalex.org/W2082890271","doi":"https://doi.org/10.1007/bf00124472","title":"Active-site-directed 3D database searching: Pharmacophore extraction and validation of hits","display_name":"Active-site-directed 3D database searching: Pharmacophore extraction and validation of hits","publication_year":1996,"publication_date":"1996-10-01","ids":{"openalex":"https://openalex.org/W2082890271","doi":"https://doi.org/10.1007/bf00124472","mag":"2082890271","pmid":"https://pubmed.ncbi.nlm.nih.gov/8951650"},"language":"en","primary_location":{"id":"doi:10.1007/bf00124472","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00124472","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5006228974","display_name":"David E. Clark","orcid":"https://orcid.org/0000-0002-3981-1893"},"institutions":[{"id":"https://openalex.org/I4210103439","display_name":"East Cheshire NHS Trust","ror":"https://ror.org/01j64ar73","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I4210103439"]},{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David E. Clark","raw_affiliation_strings":["Proteus Molecular Design Ltd., Macclesfield, Cheshire, U.K","Proteus Molecular Design Ltd., Macclesfield, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, Cheshire, U.K","institution_ids":["https://openalex.org/I4210103439"]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, U.K","institution_ids":["https://openalex.org/I4210130393"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032833705","display_name":"David R. Westhead","orcid":"https://orcid.org/0000-0002-0519-3820"},"institutions":[{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David R. Westhead","raw_affiliation_strings":["Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","Proteus Molecular Design Ltd., Macclesfield, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","institution_ids":["https://openalex.org/I4210130393"]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, U.K","institution_ids":["https://openalex.org/I4210130393"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021342829","display_name":"Richard A. Sykes","orcid":"https://orcid.org/0000-0003-3793-0431"},"institutions":[{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Richard A. Sykes","raw_affiliation_strings":["Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","Proteus Molecular Design Ltd., Macclesfield, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","institution_ids":["https://openalex.org/I4210130393"]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, U.K","institution_ids":["https://openalex.org/I4210130393"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087508864","display_name":"Christopher W. Murray","orcid":"https://orcid.org/0000-0003-3733-0700"},"institutions":[{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Christopher W. Murray","raw_affiliation_strings":["Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","Proteus Molecular Design Ltd., Macclesfield, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","institution_ids":["https://openalex.org/I4210130393"]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, U.K","institution_ids":["https://openalex.org/I4210130393"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.0672,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.87439266,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"10","issue":"5","first_page":"397","last_page":"416"},"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9983000159263611,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9817000031471252,"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/pharmacophore","display_name":"Pharmacophore","score":0.8064727783203125},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7383830547332764},{"id":"https://openalex.org/keywords/dock","display_name":"DOCK","score":0.7260662913322449},{"id":"https://openalex.org/keywords/scope","display_name":"Scope (computer science)","score":0.6392033100128174},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.5049412846565247},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4791545271873474},{"id":"https://openalex.org/keywords/molecular-graphics","display_name":"Molecular graphics","score":0.4687604606151581},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.46678173542022705},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.4518321752548218},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.4458662271499634},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.4194212853908539},{"id":"https://openalex.org/keywords/computer-graphics","display_name":"Computer graphics","score":0.2993607521057129},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.15316113829612732},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.12080976366996765},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.11384907364845276}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.8064727783203125},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7383830547332764},{"id":"https://openalex.org/C93073132","wikidata":"https://www.wikidata.org/wiki/Q24726581","display_name":"DOCK","level":2,"score":0.7260662913322449},{"id":"https://openalex.org/C2778012447","wikidata":"https://www.wikidata.org/wiki/Q1034415","display_name":"Scope (computer science)","level":2,"score":0.6392033100128174},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.5049412846565247},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4791545271873474},{"id":"https://openalex.org/C126766683","wikidata":"https://www.wikidata.org/wiki/Q6896006","display_name":"Molecular graphics","level":3,"score":0.4687604606151581},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.46678173542022705},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.4518321752548218},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.4458662271499634},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.4194212853908539},{"id":"https://openalex.org/C77660652","wikidata":"https://www.wikidata.org/wiki/Q150971","display_name":"Computer graphics","level":2,"score":0.2993607521057129},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.15316113829612732},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.12080976366996765},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.11384907364845276},{"id":"https://openalex.org/C199104240","wikidata":"https://www.wikidata.org/wiki/Q118291","display_name":"Marine engineering","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"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":"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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/bf00124472","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00124472","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:8951650","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/8951650","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 computer-aided molecular design","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":79,"referenced_works":["https://openalex.org/W7619323","https://openalex.org/W105910878","https://openalex.org/W604621907","https://openalex.org/W1509196567","https://openalex.org/W1577391210","https://openalex.org/W1582109070","https://openalex.org/W1606016294","https://openalex.org/W1650631537","https://openalex.org/W1903998371","https://openalex.org/W1934919341","https://openalex.org/W1964478268","https://openalex.org/W1967607923","https://openalex.org/W1967765327","https://openalex.org/W1969130197","https://openalex.org/W1970751915","https://openalex.org/W1970936511","https://openalex.org/W1971344406","https://openalex.org/W1973654474","https://openalex.org/W1974173455","https://openalex.org/W1974419458","https://openalex.org/W1975147762","https://openalex.org/W1975877984","https://openalex.org/W1976630063","https://openalex.org/W1982176049","https://openalex.org/W1983066351","https://openalex.org/W1985953075","https://openalex.org/W1986139296","https://openalex.org/W1987027966","https://openalex.org/W1987205862","https://openalex.org/W1988256217","https://openalex.org/W1993418211","https://openalex.org/W1995852445","https://openalex.org/W1995892465","https://openalex.org/W1998791246","https://openalex.org/W1999118725","https://openalex.org/W1999329886","https://openalex.org/W1999998965","https://openalex.org/W2007570703","https://openalex.org/W2007869985","https://openalex.org/W2008517160","https://openalex.org/W2010398967","https://openalex.org/W2017240544","https://openalex.org/W2024267873","https://openalex.org/W2027640169","https://openalex.org/W2029198322","https://openalex.org/W2033293438","https://openalex.org/W2037111659","https://openalex.org/W2039047003","https://openalex.org/W2046311259","https://openalex.org/W2046490757","https://openalex.org/W2050251045","https://openalex.org/W2050654179","https://openalex.org/W2051810242","https://openalex.org/W2059864723","https://openalex.org/W2061360855","https://openalex.org/W2062338388","https://openalex.org/W2067455153","https://openalex.org/W2071404535","https://openalex.org/W2071529050","https://openalex.org/W2074267393","https://openalex.org/W2077207172","https://openalex.org/W2078521274","https://openalex.org/W2082649386","https://openalex.org/W2085211204","https://openalex.org/W2092211328","https://openalex.org/W2092809031","https://openalex.org/W2093451114","https://openalex.org/W2093814695","https://openalex.org/W2093980638","https://openalex.org/W2094534792","https://openalex.org/W2126359798","https://openalex.org/W2134334341","https://openalex.org/W2171234651","https://openalex.org/W2911663146","https://openalex.org/W2913279420","https://openalex.org/W2950354934","https://openalex.org/W2977827582","https://openalex.org/W4249213134","https://openalex.org/W4251139957"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2080809815","https://openalex.org/W2062768126","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W3041915240","https://openalex.org/W2077097504","https://openalex.org/W2055137136","https://openalex.org/W2586171341"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
