MetaPASS 2024: Visualization of Biological Activity Spectra of Organic Compounds Taking into Account Their Biotransformation
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.
Authors
- Pavel V. Pogodin (ORCID: https://orcid.org/0000-0003-1843-7668)
- Vladimir Poroikov (ORCID: https://orcid.org/0000-0001-7937-2621)
- Anastasia V. Rudik (ORCID: https://orcid.org/0000-0002-8916-9675)
- Dmitry Filimonov (ORCID: https://orcid.org/0000-0002-0339-8478)
- Alexey A. Lagunin (ORCID: https://orcid.org/0000-0003-1757-8004)
Institutions
- Pirogov Russian National Research Medical University (RU)
- Institute of Biomedical Chemistry (RU)
Publication Details
- Journal
- Biomedical Chemistry Research and Methods
- Published
- 2025-01-01
- DOI
- https://doi.org/10.18097/bmcrm00243
- Citations
- 1
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 1.50