MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics' Metabolites

被引：43

作者：

Rudik, Anastasia V. ^{[1
]}

Bezhentsev, Vladislav M. ^{[1
]}

Dmitriev, Alexander V. ^{[1
]}

Druzhilovskiv, Dmitry S. ^{[1
]}

Lagunin, Alexey A. ^{[1
,2
]}

Filimonov, Dmitry A. ^{[1
]}

Poroikov, Vladimir V. ^{[1
]}

机构：

[1] Inst Biomed Chem IBMC, 10 Bldg 8,Pogodinskaya Str, Moscow 119121, Russia

[2] Pirogov Russian Natl Res Med Univ, Medicobiol Fac, 1 Ostrovityanova Str, Moscow 117997, Russia

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2017年 / 57卷 / 04期

基金：

俄罗斯科学基金会;

关键词：

DRUG-INTERACTIONS; PASS PREDICTION; SITES; CYTOCHROME-P450; TOXICOLOGY; KNOWLEDGE; CHEMICALS; PROGRAM; ATOMS; MODEL;

D O I：

10.1021/acs.jcim.6b00662

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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 LD50 values 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.

引用

页码：638 / 642

页数：5

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