{"id":"https://openalex.org/W1980815198","doi":"https://doi.org/10.1021/ci500509y","title":"Assessment of a Cambridge Structural Database-Driven Overlay Program","display_name":"Assessment of a Cambridge Structural Database-Driven Overlay Program","publication_year":2014,"publication_date":"2014-11-13","ids":{"openalex":"https://openalex.org/W1980815198","doi":"https://doi.org/10.1021/ci500509y","mag":"1980815198","pmid":"https://pubmed.ncbi.nlm.nih.gov/25392927"},"language":"en","primary_location":{"id":"doi:10.1021/ci500509y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500509y","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/A5030577168","display_name":"Ilenia Giangreco","orcid":"https://orcid.org/0000-0002-3345-0230"},"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":true,"raw_author_name":"Ilenia Giangreco","raw_affiliation_strings":["Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom","Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom","institution_ids":["https://openalex.org/I4210098980"]},{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, United Kingdom","institution_ids":["https://openalex.org/I4210098980"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034979058","display_name":"Tjelvar S. G. Olsson","orcid":"https://orcid.org/0000-0001-8791-4531"},"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":"Tjelvar S. G. Olsson","raw_affiliation_strings":["Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom","Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom","institution_ids":["https://openalex.org/I4210098980"]},{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, United Kingdom","institution_ids":["https://openalex.org/I4210098980"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006929803","display_name":"Jason C. Cole","orcid":"https://orcid.org/0000-0002-0291-6317"},"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":"Jason C. Cole","raw_affiliation_strings":["Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom","Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom","institution_ids":["https://openalex.org/I4210098980"]},{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, United Kingdom","institution_ids":["https://openalex.org/I4210098980"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5058181236","display_name":"Martin J. Packer","orcid":"https://orcid.org/0000-0002-2457-2703"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Martin J. Packer","raw_affiliation_strings":["AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, United Kingdom"],"affiliations":[{"raw_affiliation_string":"AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, United Kingdom","institution_ids":["https://openalex.org/I105036370"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5030577168"],"corresponding_institution_ids":["https://openalex.org/I4210098980"],"apc_list":null,"apc_paid":null,"fwci":0.752,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.70378413,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"54","issue":"11","first_page":"3091","last_page":"3098"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9853000044822693,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11881","display_name":"Crystallization and Solubility Studies","score":0.9746000170707703,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/overlay","display_name":"Overlay","score":0.9343969225883484},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7277767062187195},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.6895965933799744},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6081036925315857},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4759499728679657},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.46186667680740356},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.3740082383155823},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.15667369961738586},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.08250734210014343}],"concepts":[{"id":"https://openalex.org/C136085584","wikidata":"https://www.wikidata.org/wiki/Q910289","display_name":"Overlay","level":2,"score":0.9343969225883484},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7277767062187195},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.6895965933799744},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6081036925315857},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4759499728679657},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.46186667680740356},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.3740082383155823},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.15667369961738586},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.08250734210014343},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"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":"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":"D014568","descriptor_name":"Urokinase-Type Plasminogen Activator","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014568","descriptor_name":"Urokinase-Type Plasminogen Activator","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014568","descriptor_name":"Urokinase-Type Plasminogen Activator","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018161","descriptor_name":"Receptors, Mineralocorticoid","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018161","descriptor_name":"Receptors, Mineralocorticoid","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018161","descriptor_name":"Receptors, Mineralocorticoid","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047390","descriptor_name":"Casein Kinase II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047390","descriptor_name":"Casein Kinase II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047390","descriptor_name":"Casein Kinase II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci500509y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500509y","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:25392927","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25392927","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":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":13,"referenced_works":["https://openalex.org/W1965957440","https://openalex.org/W1995746750","https://openalex.org/W2011953761","https://openalex.org/W2021193002","https://openalex.org/W2030679318","https://openalex.org/W2032842297","https://openalex.org/W2039709045","https://openalex.org/W2075186867","https://openalex.org/W2076643684","https://openalex.org/W2080742476","https://openalex.org/W2156118208","https://openalex.org/W2161239029","https://openalex.org/W4292864963"],"related_works":["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/W2385923153","https://openalex.org/W2511683653"],"abstract_inverted_index":{"We":[0],"recently":[1],"published":[2],"an":[3,12],"improved":[4],"methodology":[5,36],"for":[6,16,41,57],"overlaying":[7],"multiple":[8],"flexible":[9],"ligands":[10],"and":[11,26,60,68],"extensive":[13],"data":[14],"set":[15],"validating":[17],"pharmacophore":[18],"programs.":[19],"Here,":[20],"we":[21],"combine":[22],"these":[23],"two":[24],"developments":[25],"present":[27],"evidence":[28],"of":[29,32,46,62],"the":[30,33],"effectiveness":[31],"new":[34],"overlay":[35,49],"at":[37],"predicting":[38],"correct":[39,55],"superimpositions":[40],"systems":[42,63],"with":[43],"varying":[44],"levels":[45],"complexity.":[47],"The":[48],"program":[50],"was":[51],"able":[52],"to":[53],"generate":[54],"predictions":[56],"95%,":[58],"73%,":[59],"39%":[61],"classified":[64],"as":[65],"easy,":[66],"moderate,":[67],"hard,":[69],"respectively.":[70]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}