{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,25]],"date-time":"2026-06-25T14:39:15Z","timestamp":1782398355035,"version":"3.54.5"},"reference-count":14,"publisher":"Oxford University Press (OUP)","issue":"12","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2015,6,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Summary: A new freely available web server site of metabolism predictor to predict the sites of metabolism (SOM) based on the structural formula of chemicals has been developed. It is based on the analyses of \u2018structure-SOM\u2019 relationships using a Bayesian approach and labelled multilevel neighbourhoods of atoms descriptors to represent the structures of over 1000 metabolized xenobiotics. The server allows predicting SOMs that are catalysed by 1A2, 2C9, 2C19, 2D6 and 3A4 isoforms of cytochrome P450 and enzymes of the UDP-glucuronosyltransferase family. The average invariant accuracy of prediction that was calculated for the training sets (using leave-one-out cross-validation) and evaluation sets is 0.9 and 0.95, respectively.<\/jats:p>\n               <jats:p>Availability and implementation: Freely available on the web at http:\/\/www.way2drug.com\/SOMP.<\/jats:p>\n               <jats:p>Contact: \u00a0rudik_anastassia@mail.ru<\/jats:p>\n               <jats:p>Supplementary information: \u00a0Supplementary data are available at Bioinformatics online.<\/jats:p>","DOI":"10.1093\/bioinformatics\/btv087","type":"journal-article","created":{"date-parts":[[2015,2,13]],"date-time":"2015-02-13T04:00:28Z","timestamp":1423800028000},"page":"2046-2048","source":"Crossref","is-referenced-by-count":102,"title":["SOMP: web server for <i>in silico<\/i> prediction of sites of metabolism for drug-like compounds"],"prefix":"10.1093","volume":"31","author":[{"given":"Anastasia","family":"Rudik","sequence":"first","affiliation":[{"name":"1 Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10\/8 Pogodinskaya Str., Moscow, 119121, Russia and 2Medicobiological Faculty, Pirogov Russian National Research Medical University, 1 Ostrovityanova Str., Moscow, 117997, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexander","family":"Dmitriev","sequence":"additional","affiliation":[{"name":"1 Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10\/8 Pogodinskaya Str., Moscow, 119121, Russia and 2Medicobiological Faculty, Pirogov Russian National Research Medical University, 1 Ostrovityanova Str., Moscow, 117997, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexey","family":"Lagunin","sequence":"additional","affiliation":[{"name":"1 Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10\/8 Pogodinskaya Str., Moscow, 119121, Russia and 2Medicobiological Faculty, Pirogov Russian National Research Medical University, 1 Ostrovityanova Str., Moscow, 117997, Russia"},{"name":"1 Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10\/8 Pogodinskaya Str., Moscow, 119121, Russia and 2Medicobiological Faculty, Pirogov Russian National Research Medical University, 1 Ostrovityanova Str., Moscow, 117997, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dmitry","family":"Filimonov","sequence":"additional","affiliation":[{"name":"1 Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10\/8 Pogodinskaya Str., Moscow, 119121, Russia and 2Medicobiological Faculty, Pirogov Russian National Research Medical University, 1 Ostrovityanova Str., Moscow, 117997, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vladimir","family":"Poroikov","sequence":"additional","affiliation":[{"name":"1 Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10\/8 Pogodinskaya Str., Moscow, 119121, Russia and 2Medicobiological Faculty, Pirogov Russian National Research Medical University, 1 Ostrovityanova Str., Moscow, 117997, Russia"},{"name":"1 Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10\/8 Pogodinskaya Str., Moscow, 119121, Russia and 2Medicobiological Faculty, Pirogov Russian National Research Medical University, 1 Ostrovityanova Str., Moscow, 117997, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2015,2,11]]},"reference":[{"key":"2023020115405815400_btv087-B1","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1186\/1758-2946-5-24","article-title":"JSME: a free molecule editor in JavaScript","volume":"5","author":"Bienfait","year":"2013","journal-title":"J. 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