{"id":"https://openalex.org/W2083322951","doi":"https://doi.org/10.1021/ci400472j","title":"Metabolism Site Prediction Based on Xenobiotic Structural Formulas and PASS Prediction Algorithm","display_name":"Metabolism Site Prediction Based on Xenobiotic Structural Formulas and PASS Prediction Algorithm","publication_year":2014,"publication_date":"2014-01-13","ids":{"openalex":"https://openalex.org/W2083322951","doi":"https://doi.org/10.1021/ci400472j","mag":"2083322951","pmid":"https://pubmed.ncbi.nlm.nih.gov/24417355"},"language":"en","primary_location":{"id":"doi:10.1021/ci400472j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400472j","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/A5036658657","display_name":"Anastasia V. Rudik","orcid":"https://orcid.org/0000-0002-8916-9675"},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"funder","lineage":["https://openalex.org/I1313323035"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Anastasia V. Rudik","raw_affiliation_strings":["Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia"],"affiliations":[{"raw_affiliation_string":"Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia","institution_ids":["https://openalex.org/I1313323035"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021812000","display_name":"Alexander V. Dmitriev","orcid":"https://orcid.org/0000-0002-2431-3429"},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"funder","lineage":["https://openalex.org/I1313323035"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Alexander V. Dmitriev","raw_affiliation_strings":["Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia"],"affiliations":[{"raw_affiliation_string":"Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia","institution_ids":["https://openalex.org/I1313323035"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065866115","display_name":"Alexey A. Lagunin","orcid":"https://orcid.org/0000-0003-1757-8004"},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"funder","lineage":["https://openalex.org/I1313323035"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Alexey A. Lagunin","raw_affiliation_strings":["Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia"],"affiliations":[{"raw_affiliation_string":"Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia","institution_ids":["https://openalex.org/I1313323035"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050528382","display_name":"Dmitry Filimonov","orcid":"https://orcid.org/0000-0002-0339-8478"},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"funder","lineage":["https://openalex.org/I1313323035"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Dmitry A. Filimonov","raw_affiliation_strings":["Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia"],"affiliations":[{"raw_affiliation_string":"Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia","institution_ids":["https://openalex.org/I1313323035"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5029121475","display_name":"Vladimir Poroikov","orcid":"https://orcid.org/0000-0001-7937-2621"},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"funder","lineage":["https://openalex.org/I1313323035"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Vladimir V. Poroikov","raw_affiliation_strings":["Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia"],"affiliations":[{"raw_affiliation_string":"Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Building 10/8, Pogodinskaya Str., Moscow, 119121, Russia","institution_ids":["https://openalex.org/I1313323035"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5036658657"],"corresponding_institution_ids":["https://openalex.org/I1313323035"],"apc_list":null,"apc_paid":null,"fwci":9.2015,"has_fulltext":false,"cited_by_count":55,"citation_normalized_percentile":{"value":0.98406255,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"54","issue":"2","first_page":"498","last_page":"507"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.998199999332428,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9955000281333923,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/xenobiotic","display_name":"Xenobiotic","score":0.4685531556606293},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4047224819660187},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3726886808872223},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.37036681175231934},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.16234150528907776}],"concepts":[{"id":"https://openalex.org/C115448650","wikidata":"https://www.wikidata.org/wiki/Q409205","display_name":"Xenobiotic","level":3,"score":0.4685531556606293},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4047224819660187},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3726886808872223},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.37036681175231934},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16234150528907776},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D002317","descriptor_name":"Cardiovascular Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002317","descriptor_name":"Cardiovascular Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002317","descriptor_name":"Cardiovascular Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400472j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400472j","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:24417355","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24417355","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":[{"display_name":"Good health and well-being","score":0.6600000262260437,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"},{"id":"https://openalex.org/F4320321079","display_name":"Russian Foundation for Basic Research","ror":"https://ror.org/02mh1ke95"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1602361928","https://openalex.org/W1973057639","https://openalex.org/W1974254541","https://openalex.org/W1982439290","https://openalex.org/W1984648567","https://openalex.org/W1987147145","https://openalex.org/W1990748933","https://openalex.org/W1998221974","https://openalex.org/W2001599303","https://openalex.org/W2014027092","https://openalex.org/W2024469207","https://openalex.org/W2027991790","https://openalex.org/W2031655565","https://openalex.org/W2039369430","https://openalex.org/W2051810242","https://openalex.org/W2059045499","https://openalex.org/W2068573594","https://openalex.org/W2074402745","https://openalex.org/W2080961736","https://openalex.org/W2090505208","https://openalex.org/W2097195817","https://openalex.org/W2097573043","https://openalex.org/W2099195105","https://openalex.org/W2100665316","https://openalex.org/W2106195907","https://openalex.org/W2107423623","https://openalex.org/W2110458001","https://openalex.org/W2115763439","https://openalex.org/W2142416321","https://openalex.org/W2152153668","https://openalex.org/W2154746639","https://openalex.org/W2164071972","https://openalex.org/W2164273714","https://openalex.org/W2167130649","https://openalex.org/W2207903510","https://openalex.org/W2331766583","https://openalex.org/W2397771074","https://openalex.org/W2416206841","https://openalex.org/W2487087946","https://openalex.org/W4251183219"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487","https://openalex.org/W1986764834","https://openalex.org/W657579294"],"abstract_inverted_index":{"A":[0],"new":[1],"ligand-based":[2],"method":[3,110],"for":[4,12,36,74,90,99,118,134],"the":[5,18,21,30,43,46,68,75,108],"prediction":[6,115],"of":[7,9,20,26,33,45,54,62,64,97,113],"sites":[8],"metabolism":[10],"(SOMs)":[11],"xenobiotics":[13],"has":[14],"been":[15],"developed":[16,76],"on":[17,88],"basis":[19],"LMNA":[22],"(labeled":[23],"multilevel":[24],"neighborhoods":[25],"atom)":[27],"descriptors":[28],"and":[29,39,51,124,126,137],"PASS":[31],"(prediction":[32],"activity":[34],"spectra":[35],"substances)":[37],"algorithm":[38],"applied":[40],"to":[41,129],"predict":[42],"SOMs":[44,65],"1A2,":[47,120],"2C9,":[48,122],"2C19,":[49,123],"2D6,":[50,121],"3A4":[52,125],"isoforms":[53],"cytochrome":[55],"P450.":[56],"An":[57,94],"average":[58,95],"IAP":[59,96],"(invariant":[60],"accuracy":[61,112],"prediction)":[63],"calculated":[66],"by":[67,116],"leave-one-out":[69],"cross-validation":[70],"procedure":[71],"was":[72,81,102,105],"0.89":[73],"method.":[77],"The":[78],"external":[79],"validation":[80],"made":[82],"with":[83],"evaluation":[84,100],"sets":[85,101],"containing":[86],"data":[87],"biotransformations":[89],"57":[91],"cardiovascular":[92],"drugs.":[93],"regioselectivity":[98],"0.83.":[103],"It":[104],"shown":[106],"that":[107],"proposed":[109],"exceeds":[111],"SOM":[114],"RS-Predictor":[117],"CYP":[119,135],"is":[127],"comparable":[128],"or":[130],"better":[131],"than":[132],"SMARTCyp":[133],"2C9":[136],"2D6.":[138]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":11},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":2}],"updated_date":"2026-03-21T08:13:44.787528","created_date":"2025-10-10T00:00:00"}