MDM-Pred: a freely available web application for predicting the metabolism of drug-like compounds by the gut microbiota.

Autor:	Kolodnitsky AS; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow, Russia., Ionov NS; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow, Russia., Rudik AV; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow, Russia., Lagunin AA; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow, Russia.; Department of Bioinformatics, Pirogov Russian National Research Medical University, Moscow, Russia., Filimonov DA; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow, Russia., Poroikov VV; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow, Russia.
Jazyk:	angličtina
Zdroj:	SAR and QSAR in environmental research [SAR QSAR Environ Res] 2023 May; Vol. 34 (5), pp. 383-393. Date of Electronic Publication: 2023 May 25.
DOI:	10.1080/1062936X.2023.2214375
Abstrakt:	The human gut microbiota (HGM) comprises a complex population of microorganisms that significantly affect human health, including their influence on xenobiotics metabolism. Many pharmaceuticals are taken orally and thus come into contact with HGM, which can metabolize them. Therefore, it is necessary to evaluate the effect of HGM on the fate of pharmaceuticals in the organism. We have collected information about over 600 compounds from more than eighty publications. At least half of them (329 compounds) are known to be metabolized by HGM. We have used PASS (Prediction of Activity Spectra for Substances) software to build three classification SAR models for HGM-mediated drug metabolism prediction. The first model with an accuracy of prediction 0.85 estimates whether compounds will be metabolized by HGM. The second model with an average accuracy of prediction 0.92 estimates which bacterial genera are responsible for the drug metabolism. The third model with an average accuracy of prediction 0.92 estimates the biotransformation reactions during HGM-mediated drug metabolism. The created models were used to develop the freely available web application MDM-Pred (http://www.way2drug.com/mdm-pred/).
Databáze:	MEDLINE
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