Related Experiment Video
Updated: Sep 27, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Prediction of biological activity spectra for substances: evaluation on the diverse sets of drug-like structures
A V Stepanchikova1, A A Lagunin, D A Filimonov
1Institute of Biomedical Chemistry RAMS, Pogodinskaya Str., 10, Moscow, 119121, Russia. alla@ibmh.msk.su
Abstract:
The concept of Biological Activity Spectrum served as a basis for developing PASS (Prediction of Activity Spectra for Substances) software product. PASS predicts simultaneously more than 780 pharmacological effects and biochemical mechanisms based on the structural formula of a substance. It may be used for finding new targets (mechanisms) for known pharmaceuticals and for searching new biologically active substances. PASS prediction ability was evaluated by activity spectra prediction for 63 substances that are presented in the Molecule of the Month section of Prous Science (http://www.prous.com), belong to different chemical classes and reveal various types of biological activity. Mean accuracy of prediction turned out to be about 90%; therefore, it is reasonable to use PASS for finding and optimizing new lead compounds. A web-site with a new internet version of PASS is introduced into practice in December 2001 (http://www.ibmh.msk.su/PASS). On the site, one can find a detailed description of the PASS approach as well as some examples of its applications, and estimate the quality of prediction by submitting structures of substances with known activities.
Related Concept Videos
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
Drug Discovery: Overview
Mass Spectrum: Interpretation
Spectrophotometry: Introduction
The essential components of a spectrophotometer include a source of electromagnetic radiation, a slot for placing a material to be analyzed, and a...
Protein-Drug Binding: Determination Methods
Indirect methods involve isolating the bound drug from its free form in biological samples such as blood, serum, or plasma. These techniques aim to measure the percentage of drugs bound to proteins. Equilibrium dialysis is a commonly used method where the free drug concentration at equilibrium is measured by separating the bound...