{"id":"https://openalex.org/W2035127771","doi":"https://doi.org/10.1007/s10822-006-9086-7","title":"Incorporating partial matches within multiobjective pharmacophore identification","display_name":"Incorporating partial matches within multiobjective pharmacophore identification","publication_year":2007,"publication_date":"2007-01-03","ids":{"openalex":"https://openalex.org/W2035127771","doi":"https://doi.org/10.1007/s10822-006-9086-7","mag":"2035127771","pmid":"https://pubmed.ncbi.nlm.nih.gov/17203366"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-006-9086-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-006-9086-7","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/A5086817812","display_name":"Simon J. Cottrell","orcid":"https://orcid.org/0000-0001-5635-800X"},"institutions":[{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]},{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE","GB"],"is_corresponding":true,"raw_author_name":"Simon J. Cottrell","raw_affiliation_strings":["Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, S1 4DP, UK","Department of Information Studies, University of Sheffield, Sheffield, UK","Institut f\u00fcr Pharmazeutische Chemie, Philipps-Universit\u00e4t Marburg, Marburg, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, S1 4DP, UK","institution_ids":["https://openalex.org/I91136226"]},{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Sheffield, UK","institution_ids":["https://openalex.org/I91136226"]},{"raw_affiliation_string":"Institut f\u00fcr Pharmazeutische Chemie, Philipps-Universit\u00e4t Marburg, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030046388","display_name":"Valerie J. Gillet","orcid":"https://orcid.org/0000-0002-8403-3111"},"institutions":[{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Valerie J. Gillet","raw_affiliation_strings":["Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, S1 4DP, UK","Department of Information Studies, University of Sheffield, Sheffield, UK"],"affiliations":[{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, S1 4DP, UK","institution_ids":["https://openalex.org/I91136226"]},{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Sheffield, UK","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102905535","display_name":"Robin Taylor","orcid":"https://orcid.org/0000-0002-0391-2609"},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Robin Taylor","raw_affiliation_strings":["Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK","Cambridge Crystallographic Data Centre, Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK","institution_ids":["https://openalex.org/I4210098980"]},{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, Cambridge, UK","institution_ids":["https://openalex.org/I4210098980"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5086817812"],"corresponding_institution_ids":["https://openalex.org/I161103922","https://openalex.org/I91136226"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":5.9771,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.96373992,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"20","issue":"12","first_page":"735","last_page":"749"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987999796867371,"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":0.9987999796867371,"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":0.9980000257492065,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9933000206947327,"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":0.8501084446907043},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.7821090817451477},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4355233311653137},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.38762807846069336},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.23594099283218384},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1843430995941162},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.0984099805355072}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.8501084446907043},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.7821090817451477},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4355233311653137},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.38762807846069336},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.23594099283218384},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1843430995941162},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.0984099805355072},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","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":"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":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"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":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D024402","descriptor_name":"Carbonic Anhydrase II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D024402","descriptor_name":"Carbonic Anhydrase II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D024402","descriptor_name":"Carbonic Anhydrase II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-006-9086-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-006-9086-7","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:17203366","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17203366","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},{"id":"pmh:oai:eprints.whiterose.ac.uk:78608","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306400854","display_name":"White Rose Research Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W1491938055","https://openalex.org/W1546015235","https://openalex.org/W1639032689","https://openalex.org/W1963601733","https://openalex.org/W1964837176","https://openalex.org/W1966679395","https://openalex.org/W1968301816","https://openalex.org/W1988295340","https://openalex.org/W1995852445","https://openalex.org/W1997757562","https://openalex.org/W2006690943","https://openalex.org/W2007066266","https://openalex.org/W2028034301","https://openalex.org/W2036035252","https://openalex.org/W2037652830","https://openalex.org/W2039047003","https://openalex.org/W2045886429","https://openalex.org/W2046311259","https://openalex.org/W2047544230","https://openalex.org/W2067129729","https://openalex.org/W2067582939","https://openalex.org/W2119482876","https://openalex.org/W2120138074","https://openalex.org/W2136567909","https://openalex.org/W2139665064","https://openalex.org/W2155019998","https://openalex.org/W2173710522","https://openalex.org/W2949985550","https://openalex.org/W3023540311"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W42225299","https://openalex.org/W2943414817","https://openalex.org/W2197392606","https://openalex.org/W1605005150","https://openalex.org/W3184587995","https://openalex.org/W3092402433","https://openalex.org/W2716636539","https://openalex.org/W2902128418","https://openalex.org/W2770470780"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":4}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}