title: MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics' Metabolites.
abstract: A new freely available web-application MetaTox ( http://www.way2drug.com/mg ) for prediction of xenobiotic's metabolism and calculation toxicity of metabolites based on the structural formula of chemicals has been developed. MetaTox predicts metabolites, which are formed by nine classes of reactions (aliphatic and aromatic hydroxylation, N- and O-glucuronidation, N-, S- and C-oxidation, and N- and O-dealkylation). The calculation of probability for generated metabolites is based on analyses of "structure-biotransformation reactions" and "structure-modified atoms" relationships using a Bayesian approach. Prediction of LD50values is performed by GUSAR software for the parent compound and each of the generated metabolites using quantitative structure-activity relationahip (QSAR) models created for acute rat toxicity with the intravenous type of administration.
authors.affiliation: Institute of Biomedical Chemistry (IBMC) , 10 Bldg. 8, Pogodinskaya Str., Moscow, 119121, Russia.
authors.forename: Anastasia V
authors.identifier: 0000-0002-8916-9675
authors.initials: AV
authors.lastname: Rudik
authors.affiliation: Institute of Biomedical Chemistry (IBMC) , 10 Bldg. 8, Pogodinskaya Str., Moscow, 119121, Russia.
authors.forename: Vladislav M
authors.initials: VM
authors.lastname: Bezhentsev
authors.affiliation: Institute of Biomedical Chemistry (IBMC) , 10 Bldg. 8, Pogodinskaya Str., Moscow, 119121, Russia.
authors.forename: Alexander V
authors.initials: AV
authors.lastname: Dmitriev
authors.affiliation: Institute of Biomedical Chemistry (IBMC) , 10 Bldg. 8, Pogodinskaya Str., Moscow, 119121, Russia.
authors.forename: Dmitry S
authors.initials: DS
authors.lastname: Druzhilovskiy
authors.affiliation: Institute of Biomedical Chemistry (IBMC) , 10 Bldg. 8, Pogodinskaya Str., Moscow, 119121, Russia.|Medico-biological Faculty, Pirogov Russian National Research Medical University , 1 Ostrovityanova Str., Moscow, 117997, Russia.
authors.forename: Alexey A
authors.initials: AA
authors.lastname: Lagunin
authors.affiliation: Institute of Biomedical Chemistry (IBMC) , 10 Bldg. 8, Pogodinskaya Str., Moscow, 119121, Russia.
authors.forename: Dmitry A
authors.initials: DA
authors.lastname: Filimonov
authors.affiliation: Institute of Biomedical Chemistry (IBMC) , 10 Bldg. 8, Pogodinskaya Str., Moscow, 119121, Russia.
authors.forename: Vladimir V
authors.initials: VV
authors.lastname: Poroikov
mesh_terms: D000818:Animals; D019295:Computational Biology / Q000379:methods*; D006801:Humans; D020407:Internet; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D015262:Xenobiotics / Q000737:chemistry / Q000378:metabolism* / Q000633:toxicity*
chemical_list: D015262:Xenobiotics