MetaPASS 2024: Visualization of Biological Activity Spectra of Organic Compounds Taking into Account Their Biotransformation

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Published: Jun 20, 2025
DOI: https://doi.org/10.18097/BMCRM00243
Keywords:
drug-like compounds; biological activity spectrum; xenobiotic metabolism; treemap

Main Article Content

A.V. Rudik
Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow, 119121 Russia
P.V. Pogodin
Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow, 119121 Russia
A.A. Lagunin
Pirogov Russian National Research Medical University, 1 Ostrovitianov str., Moscow, 117997 Russia
D.A. Filimonov
Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow, 119121 Russia
V.V. Poroikov
Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow, 119121 Russia

Abstract

In the human body, pharmacological substances undergo biotransformation, therefore, during drugs development, it is necessary to take into account the biological activity spectra of their metabolites. Previously, we created the MetaPASS web application to analyze the probable spectra of biological activity of drug-like organic compounds taking into account their metabolism. Here we describe a new version of MetaPASS 2024 (https://www.way2drug.com/metapass), containing increased number of known metabolic pathways, and added procedures for searching structural similarity based on MNA and QNA descriptors and searching for compounds with the highest probability estimate for target biological activity; we have also implemented representation of the spectrum of biological activity in the form of treemaps.

Article Details

How to Cite
Rudik, A., Pogodin, P., Lagunin, A., Filimonov, D., & Poroikov, V. (2025). MetaPASS 2024: Visualization of Biological Activity Spectra of Organic Compounds Taking into Account Their Biotransformation. Biomedical Chemistry: Research and Methods, 8(2), e00243. https://doi.org/10.18097/BMCRM00243
Issue
Vol. 8 No. 2 (2025)
Section
PROTOCOLS OF EXPERIMENTS, USEFUL MODELS, PROGRAMS AND SERVICES

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