MetaTox 2.0: Estimating the Biological Activity Spectra of Drug-like Compounds Taking into Account Probable Biotransformations

Anastasia V Rudik; Alexander V Dmitriev; Alexey A Lagunin; Dmitry A Filimonov; Vladimir V Poroikov

doi:10.1021/acsomega.3c06119

MetaTox 2.0: Estimating the Biological Activity Spectra of Drug-like Compounds Taking into Account Probable Biotransformations

ACS Omega. 2023 Nov 23;8(48):45774-45778. doi: 10.1021/acsomega.3c06119. eCollection 2023 Dec 5.

Authors

Anastasia V Rudik¹, Alexander V Dmitriev¹, Alexey A Lagunin^{1

2}, Dmitry A Filimonov¹, Vladimir V Poroikov¹

Affiliations

¹ Department of Bioinformatics, Institute of Biomedical Chemistry, 10 Bldg. 8, Pogodinskaya Str., Moscow 119121, Russia.
² Department of Bioinformatics, Pirogov Russian National Research Medical University, 1 Ostrovityanova Str., Moscow 117997, Russia.

Abstract

After the biotransformation of xenobiotics in the human body, the biological activity of the metabolites may differ from the activity of parent compounds. Therefore, to assess the overall biological activity of a drug-like compound, it is important to take into account its metabolites and their biological activity. We developed MetaTox 2.0-an updated version of the MetaTox web application that was able to predict the metabolites of xenobiotics. Innovations include estimating the biological activity profile of a compound and taking into account its metabolites. The estimation is based on the PASS (prediction of activity spectra for substances) algorithm and on the latest version of the training set covering over 1900 biological activities predicted with an average accuracy exceeding 0.97. Also, MetaTox 2.0 allows the search for similar substances among more than 2000 drugs with known metabolic networks, which were extracted from the ChEMBL, MetXBIODB, and DrugBank databases. MetaTox 2.0 is freely available on the web at https://www.way2drug.com/metatox.