{"id":"https://openalex.org/W1995425465","doi":"https://doi.org/10.1021/jm030972s","title":"Conformer- and Alignment-Independent Model for Predicting Structurally Diverse Competitive CYP2C9 Inhibitors","display_name":"Conformer- and Alignment-Independent Model for Predicting Structurally Diverse Competitive CYP2C9 Inhibitors","publication_year":2004,"publication_date":"2004-01-13","ids":{"openalex":"https://openalex.org/W1995425465","doi":"https://doi.org/10.1021/jm030972s","mag":"1995425465","pmid":"https://pubmed.ncbi.nlm.nih.gov/14761192"},"language":"en","primary_location":{"id":"doi:10.1021/jm030972s","doi":"https://doi.org/10.1021/jm030972s","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jm030972s","pdf_url":null,"source":{"id":"https://openalex.org/S162030435","display_name":"Journal of Medicinal Chemistry","issn_l":"0022-2623","issn":["0022-2623","1520-4804"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-3","ki-jl-2","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"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 Medicinal Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5003093108","display_name":"Lovisa Afzelius","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT","SE"],"is_corresponding":true,"raw_author_name":"Lovisa Afzelius","raw_affiliation_strings":["DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy","institution_ids":["https://openalex.org/I123387679","https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088064237","display_name":"Ismael Zamora","orcid":"https://orcid.org/0000-0002-7700-0354","observed_orcids":["https://orcid.org/0000-0002-7700-0354"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT","SE"],"is_corresponding":false,"raw_author_name":"Ismael Zamora","raw_affiliation_strings":["DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy","institution_ids":["https://openalex.org/I123387679","https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069116936","display_name":"Collen Mutowembwa Masimirembwa","orcid":"https://orcid.org/0000-0002-4053-212X","observed_orcids":["https://orcid.org/0000-0002-4053-212X","https://orcid.org/0000-0001-5951-5525","https://orcid.org/0000-0002-6853-4151"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT","SE"],"is_corresponding":false,"raw_author_name":"Collen M. Masimirembwa","raw_affiliation_strings":["DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy","institution_ids":["https://openalex.org/I123387679","https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018815339","display_name":"Anders Karl\u00e9n","orcid":"https://orcid.org/0000-0001-9512-6981","observed_orcids":["https://orcid.org/0000-0001-9512-6981"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT","SE"],"is_corresponding":false,"raw_author_name":"Anders Karl\u00e9n","raw_affiliation_strings":["DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy","institution_ids":["https://openalex.org/I123387679","https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5105987673","display_name":"Tommy B. Andersson","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT","SE"],"is_corresponding":false,"raw_author_name":"Tommy B. Andersson","raw_affiliation_strings":["DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy","institution_ids":["https://openalex.org/I123387679","https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017184304","display_name":"S. Mecucci","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT","SE"],"is_corresponding":false,"raw_author_name":"Silvio Mecucci","raw_affiliation_strings":["DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy","institution_ids":["https://openalex.org/I123387679","https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083725137","display_name":"Massimo Baroni","orcid":"https://orcid.org/0000-0003-0866-148X","observed_orcids":["https://orcid.org/0000-0003-0866-148X"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT","SE"],"is_corresponding":false,"raw_author_name":"Massimo Baroni","raw_affiliation_strings":["DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy","institution_ids":["https://openalex.org/I123387679","https://openalex.org/I27483092"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049965061","display_name":"Gabriele Cruciani","orcid":"https://orcid.org/0000-0002-4162-8692","observed_orcids":["https://orcid.org/0000-0002-4162-8692"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT","SE"],"is_corresponding":false,"raw_author_name":"Gabriele Cruciani","raw_affiliation_strings":["DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DMPK and Bioanalytical Chemistry, AstraZeneca R&D, S-431 83 M\u00f6lndal, Sweden, Department of Organic Pharmaceutical Chemistry, Uppsala University, Post Office Box 574, S-751 23 Uppsala, Sweden, Lead Molecular Design, Valles 96-102, Loc 27, 08190 Sant Cugat de Valles, Barcelona, Spain, and Laboratory for Chemometrics, Universit\u00e1 degli Studi di Perugia, Via Elce di Sotto, 12 I-06100 Perugia, Italy","institution_ids":["https://openalex.org/I123387679","https://openalex.org/I27483092"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5003093108"],"corresponding_institution_ids":["https://openalex.org/I123387679","https://openalex.org/I27483092"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":3.8617,"has_fulltext":false,"cited_by_count":54,"citation_normalized_percentile":{"value":0.94319958,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"47","issue":"4","first_page":"907","last_page":"914"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11908","display_name":"Protein Interaction Studies and Fluorescence Analysis","score":9.999999747378752e-05,"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/competitive-inhibitors","display_name":"competitive inhibitors","score":0.800000011920929},{"id":"https://openalex.org/keywords/3d-qsar","display_name":"3D-QSAR","score":0.9480000138282776},{"id":"https://openalex.org/keywords/grids","display_name":"grids","score":0.5479999780654907},{"id":"https://openalex.org/keywords/almond","display_name":"almond","score":0.9010000228881836},{"id":"https://openalex.org/keywords/drug-metabolizing-enzymes","display_name":"drug-metabolizing enzymes","score":0.7210000157356262},{"id":"https://openalex.org/keywords/enzyme-active-site","display_name":"enzyme active site","score":0.5460000038146973},{"id":"https://openalex.org/keywords/homology-model","display_name":"homology model","score":0.7429999709129333},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.628000020980835}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7906148433685303},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7820406556129456},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.7509912252426147},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.6142112016677856},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5878742337226868},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.5439529418945312},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.40160438418388367},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.38310202956199646},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2790258526802063},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2086905837059021},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.182303786277771},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07919561862945557},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07884752750396729}],"mesh":[{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001189","descriptor_name":"Aryl Hydrocarbon Hydroxylases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D001189","descriptor_name":"Aryl Hydrocarbon Hydroxylases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D065729","descriptor_name":"Cytochrome P-450 CYP2C9","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/jm030972s","doi":"https://doi.org/10.1021/jm030972s","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jm030972s","pdf_url":null,"source":{"id":"https://openalex.org/S162030435","display_name":"Journal of Medicinal Chemistry","issn_l":"0022-2623","issn":["0022-2623","1520-4804"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-3","ki-jl-2","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"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 Medicinal Chemistry","raw_type":"journal-article"},{"id":"pmid:14761192","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14761192","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,"listed_in":[],"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 medicinal chemistry","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":13,"referenced_works":["https://openalex.org/W71786134","https://openalex.org/W1569385724","https://openalex.org/W1898420966","https://openalex.org/W1970009415","https://openalex.org/W2001968807","https://openalex.org/W2036254674","https://openalex.org/W2050705112","https://openalex.org/W2051639214","https://openalex.org/W2056593372","https://openalex.org/W2069933440","https://openalex.org/W2075454202","https://openalex.org/W2080653934","https://openalex.org/W2084466443"],"related_works":["https://openalex.org/W157311833","https://openalex.org/W1898420966","https://openalex.org/W1562809130","https://openalex.org/W1569385724","https://openalex.org/W2139225812","https://openalex.org/W2075790447","https://openalex.org/W6888935700","https://openalex.org/W2416304166","https://openalex.org/W2055005853","https://openalex.org/W3084427313"],"abstract_inverted_index":{"A":[0],"conformer-":[1],"and":[2,23,45,54,62,83,151],"alignment-independent":[3,33],"three-dimensional":[4],"structure-activity":[5],"relationship":[6],"(3D-QSAR)":[7],"model":[8,57,71,102],"has":[9],"been":[10],"derived":[11,35],"that":[12],"is":[13],"based":[14],"on":[15],"flexible":[16,46],"molecular":[17],"interaction":[18,99],"fields":[19,29],"calculated":[20],"in":[21,36,100,110,113,152],"GRID":[22],"the":[24,50,70,101,106,114,124,133,141,153],"subsequent":[25],"description":[26],"of":[27,32,42,49,60,64,69,79,86,98,117,127,155],"these":[28],"by":[30],"use":[31],"descriptors":[34],"ALMOND.":[37],"The":[38,66,94],"training":[39],"set":[40,78],"consisted":[41],"22":[43],"diverse":[44,149],"competitive":[47,81],"inhibitors":[48,82],"drug-metabolizing":[51],"enzyme":[52],"CYP2C9":[53,119],"generated":[55],"a":[56,76,118],"with":[58,75],"r(2)":[59],"0.81":[61],"q(2)":[63],"0.62.":[65],"predicitive":[67],"capacity":[68],"was":[72],"externally":[73],"evaluated":[74],"test":[77],"12":[80,87],"11":[84],"out":[85],"were":[88],"predicted":[89],"within":[90],"0.5":[91],"log":[92],"unit.":[93],"most":[95],"relevant":[96],"points":[97],"correlated":[103],"well":[104],"to":[105,135],"amino":[107],"acids":[108],"involved":[109],"CYP2C9-substrate/inhibitor":[111],"binding":[112],"active":[115],"site":[116],"homology":[120],"model,":[121],"further":[122],"validating":[123],"mechanistic":[125],"sense":[126],"our":[128],"model.":[129],"This":[130],"approach":[131],"offers":[132],"possibility":[134],"derive":[136],"predicitve":[137],"3D-QSAR":[138],"models":[139],"without":[140],"need":[142],"for":[143,147],"an":[144],"alignment":[145],"rule":[146],"chemically":[148],"ligands":[150],"absence":[154],"target":[156],"protein":[157],"crystal":[158],"structure":[159],"information.":[160]},"counts_by_year":[{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2013,"cited_by_count":3}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}