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Updated: Jul 2, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Principles for 3D/4D QSAR classification of drugs
Vladimir Potemkin1, Maria Grishina
1Chelyabinsk State University, Br. Kashirinych 129, Chelyabinsk 454021, Russian Federation. pva@csu.ru
Abstract:
The principles for the 3D/4D classification of drugs are introduced in this article. Based on these principles, new techniques for the reconstruction of complementary selfconsistent receptor fields for the classification of drugs, taking into account their multitautomeric and multiconformational states, are created. The series of examples of classification of drugs by their activity (active or nonactive), by their mechanisms of action, by their target and binding site and by the most important stages of their action are given. Prospects for rational drug design are highlighted.
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