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J Chem Inf Model. 2017 Apr 24;57(4):638-642. doi: 10.1021/acs.jcim.6b00662. Epub 2017 Apr 3.

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

Author information

1
Institute of Biomedical Chemistry (IBMC) , 10 Bldg. 8, Pogodinskaya Str., Moscow, 119121, Russia.
2
Medico-biological Faculty, Pirogov Russian National Research Medical University , 1 Ostrovityanova Str., Moscow, 117997, Russia.

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 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.

PMID:
28345905
DOI:
10.1021/acs.jcim.6b00662
[Indexed for MEDLINE]

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