{"id":"https://openalex.org/W2009871783","doi":"https://doi.org/10.1080/10629360412331319871","title":"Structure-Based Methods for the Prediction of the Dominant P450 Enzyme in Human Drug Biotransformation: Consideration of CYP3A4, CYP2C9, CYP2D6","display_name":"Structure-Based Methods for the Prediction of the Dominant P450 Enzyme in Human Drug Biotransformation: Consideration of CYP3A4, CYP2C9, CYP2D6","publication_year":2005,"publication_date":"2005-01-28","ids":{"openalex":"https://openalex.org/W2009871783","doi":"https://doi.org/10.1080/10629360412331319871","mag":"2009871783","pmid":"https://pubmed.ncbi.nlm.nih.gov/15844442"},"language":"en","primary_location":{"id":"doi:10.1080/10629360412331319871","doi":"https://doi.org/10.1080/10629360412331319871","is_oa":false,"landing_page_url":"https://doi.org/10.1080/10629360412331319871","pdf_url":null,"source":{"id":"https://openalex.org/S56681374","display_name":"SAR and QSAR in environmental research","issn_l":"1026-776X","issn":["1026-776X","1029-046X","1062-936X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"SAR and QSAR in Environmental Research","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":null,"display_name":"N. Manga","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"N. Manga","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England","institution_ids":["https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108423116","display_name":"Judith\u2005C. Duffy","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"J.C. Duffy","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111552079","display_name":"P.H. Rowe","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"P.H. Rowe","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5054905346","display_name":"M Cronin","orcid":"https://orcid.org/0000-0002-6207-4158","observed_orcids":["https://orcid.org/0000-0002-6207-4158"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"M.T.D. Cronin","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5054905346"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.4841,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.78182636,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"16","issue":"1-2","first_page":"43","last_page":"61"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8496000170707703,"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":0.8496000170707703,"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":0.1444000005722046,"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":0.00019999999494757503,"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/drug-metabolism","display_name":"drug metabolism","score":0.42500001192092896},{"id":"https://openalex.org/keywords/cytochrome-p450","display_name":"cytochrome P450","score":0.828000009059906},{"id":"https://openalex.org/keywords/cyp3a4","display_name":"CYP3A4","score":0.9739999771118164},{"id":"https://openalex.org/keywords/cyp2c9","display_name":"CYP2C9","score":0.9430000185966492},{"id":"https://openalex.org/keywords/cyp2d6","display_name":"CYP2D6","score":1.0},{"id":"https://openalex.org/keywords/drug-drug-interactions","display_name":"drug-drug interactions","score":0.8539999723434448},{"id":"https://openalex.org/keywords/structure-based-prediction","display_name":"structure-based prediction","score":0.7409999966621399},{"id":"https://openalex.org/keywords/recursive-partitioning","display_name":"recursive partitioning","score":0.8370000123977661},{"id":"https://openalex.org/keywords/hierarchical-decision-tree","display_name":"hierarchical decision tree","score":0.8230000138282776},{"id":"https://openalex.org/keywords/feature-selection","display_name":"feature selection","score":0.9169999957084656},{"id":"https://openalex.org/keywords/physicochemical-descriptors","display_name":"physicochemical descriptors","score":0.9229999780654907},{"id":"https://openalex.org/keywords/marketed-drugs","display_name":"marketed drugs","score":0.593999981880188}],"concepts":[{"id":"https://openalex.org/C27881333","wikidata":"https://www.wikidata.org/wiki/Q864895","display_name":"Biotransformation","level":3,"score":0.8598487377166748},{"id":"https://openalex.org/C3946865","wikidata":"https://www.wikidata.org/wiki/Q5014962","display_name":"CYP2C9","level":4,"score":0.8549176454544067},{"id":"https://openalex.org/C33664856","wikidata":"https://www.wikidata.org/wiki/Q3271142","display_name":"CYP2D6","level":4,"score":0.744819164276123},{"id":"https://openalex.org/C109650736","wikidata":"https://www.wikidata.org/wiki/Q424440","display_name":"CYP3A4","level":4,"score":0.6885719299316406},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.5379579067230225},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5123788118362427},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4871346652507782},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4860985279083252},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4432365596294403},{"id":"https://openalex.org/C526171541","wikidata":"https://www.wikidata.org/wiki/Q407693","display_name":"Cytochrome P450","level":3,"score":0.43188977241516113},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.33696889877319336},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.27737414836883545},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.26554757356643677},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.24579307436943054}],"mesh":[{"descriptor_ui":"D001189","descriptor_name":"Aryl Hydrocarbon Hydroxylases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001711","descriptor_name":"Biotransformation","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":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"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":"D019389","descriptor_name":"Cytochrome P-450 CYP2D6","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","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:10.1080/10629360412331319871","doi":"https://doi.org/10.1080/10629360412331319871","is_oa":false,"landing_page_url":"https://doi.org/10.1080/10629360412331319871","pdf_url":null,"source":{"id":"https://openalex.org/S56681374","display_name":"SAR and QSAR in environmental research","issn_l":"1026-776X","issn":["1026-776X","1029-046X","1062-936X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"SAR and QSAR in Environmental Research","raw_type":"journal-article"},{"id":"pmid:15844442","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15844442","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":"SAR and QSAR in environmental research","raw_type":"Comparative Study"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.5683000087738037,"display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":16,"referenced_works":["https://openalex.org/W194358146","https://openalex.org/W1492193533","https://openalex.org/W1926862327","https://openalex.org/W1986838867","https://openalex.org/W1989629861","https://openalex.org/W2037394923","https://openalex.org/W2053076602","https://openalex.org/W2061266768","https://openalex.org/W2063442560","https://openalex.org/W2083135851","https://openalex.org/W2083833752","https://openalex.org/W2088524561","https://openalex.org/W2099646268","https://openalex.org/W2117776120","https://openalex.org/W2148012276","https://openalex.org/W2406757637"],"related_works":["https://openalex.org/W2132618768","https://openalex.org/W1963523368","https://openalex.org/W7129597493","https://openalex.org/W2792565785","https://openalex.org/W2015884688","https://openalex.org/W3166020040","https://openalex.org/W4388698551","https://openalex.org/W4235388675","https://openalex.org/W4223979191","https://openalex.org/W2091450245"],"abstract_inverted_index":{"Metabolic":[0],"drug-drug":[1],"interactions":[2,18],"are":[3],"receiving":[4],"more":[5,7,32],"and":[6,34,46,71,75],"attention":[8],"from":[9],"the":[10,50,53,89,132,142],"in":[11],"silico":[12],"community.":[13],"Early":[14],"prediction":[15],"of":[16,38,52,98,120,131,141],"such":[17],"would":[19],"not":[20],"only":[21],"improve":[22],"drug":[23,30],"safety":[24],"but":[25],"also":[26,110],"contribute":[27],"to":[28,42,85,112],"make":[29],"design":[31],"predictable":[33],"rational.":[35],"The":[36,62,128],"aim":[37],"this":[39],"study":[40],"was":[41,109],"build":[43],"a":[44,59,96,114],"simple":[45],"interpretable":[47],"model":[48,135],"for":[49,58,78],"determination":[51],"P450":[54,63],"enzyme":[55],"predominantly":[56],"responsible":[57],"drug's":[60],"metabolism.":[61],"enzymes":[64,108],"taken":[65],"into":[66],"consideration":[67],"were":[68,83,126],"CYP3A4,":[69],"CYP2D6":[70],"CYP2C9.":[72],"Physico-chemical":[73],"descriptors":[74,77],"structural":[76],"96":[79],"currently":[80],"marketed":[81],"drugs":[82],"submitted":[84],"statistical":[86],"analysis":[87],"using":[88,123],"formal":[90],"inference-based":[91],"recursive":[92,99,124],"modelling":[93],"(FIRM)":[94],"method,":[95],"form":[97],"partitioning.":[100],"Generally":[101],"accepted":[102],"knowledge":[103],"on":[104],"metabolism":[105],"by":[106],"these":[107],"used":[111],"construct":[113],"hierarchical":[115,134],"decision":[116],"tree.":[117],"Robust":[118],"methods":[119],"variable":[121],"selection":[122],"partitioning":[125],"utilised.":[127],"descriptive":[129],"ability":[130],"resulting":[133],"is":[136],"very":[137],"satisfactory,":[138],"with":[139],"94%":[140],"compounds":[143],"correctly":[144],"classified.":[145]},"counts_by_year":[{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2012,"cited_by_count":2}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}
