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Metatox - Web application for generation of metabolic pathways and toxicity estimation.
Rudik, Anastasiya; Bezhentsev, Vladislav; Dmitriev, Alexander; Lagunin, Alexey; Filimonov, Dmitry; Poroikov, Vladimir.
Afiliación
  • Rudik A; * Department of Bioinformatics, Institute of Biomedical Chemistry, 10 Building 8, Pogodinskaya Street, Moscow 119121, Russia.
  • Bezhentsev V; * Department of Bioinformatics, Institute of Biomedical Chemistry, 10 Building 8, Pogodinskaya Street, Moscow 119121, Russia.
  • Dmitriev A; * Department of Bioinformatics, Institute of Biomedical Chemistry, 10 Building 8, Pogodinskaya Street, Moscow 119121, Russia.
  • Lagunin A; * Department of Bioinformatics, Institute of Biomedical Chemistry, 10 Building 8, Pogodinskaya Street, Moscow 119121, Russia.
  • Filimonov D; † Medico-Biological Faculty, Pirogov Russian National Research Medical University, 1 Ostrovitianov Street, Moscow 117997, Russia.
  • Poroikov V; * Department of Bioinformatics, Institute of Biomedical Chemistry, 10 Building 8, Pogodinskaya Street, Moscow 119121, Russia.
J Bioinform Comput Biol ; 17(1): 1940001, 2019 02.
Article en En | MEDLINE | ID: mdl-30866738
Xenobiotics biotransformation in humans is a process of the chemical modifications, which may lead to the formation of toxic metabolites. The prediction of such metabolites is very important for drug development and ecotoxicology studies. We created the web-application MetaTox ( http://way2drug.com/mg ) for the generation of xenobiotics metabolic pathways in the human organism. For each generated metabolite, the estimations of the acute toxicity (based on GUSAR software prediction), organ-specific carcinogenicity and adverse effects (based on PASS software prediction) are performed. Generation of metabolites by MetaTox is based on the fragments datasets, which describe transformations of substrates structures to a metabolites structure. We added three new classes of biotransformation reactions: Dehydrogenation, Glutathionation, and Hydrolysis, and now metabolite generation for 15 most frequent classes of xenobiotic's biotransformation reactions are available. MetaTox calculates the probability of formation of generated metabolite - it is the integrated assessment of the biotransformation reactions probabilities and their sites using the algorithm of PASS ( http://way2drug.com/passonline ). The prediction accuracy estimated by the leave-one-out cross-validation (LOO-CV) procedure calculated separately for the probabilities of biotransformation reactions and their sites is about 0.9 on the average for all reactions.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Programas Informáticos / Xenobióticos / Biología Computacional Límite: Animals / Humans Idioma: En Revista: J Bioinform Comput Biol Asunto de la revista: BIOLOGIA / INFORMATICA MEDICA Año: 2019 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Singapur
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Programas Informáticos / Xenobióticos / Biología Computacional Límite: Animals / Humans Idioma: En Revista: J Bioinform Comput Biol Asunto de la revista: BIOLOGIA / INFORMATICA MEDICA Año: 2019 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Singapur