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Updated: Aug 14, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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AlteQ: a new complementarity principle-centered method for the evaluation of docking poses

Shivananda Kandagalla1, Maria Grishina1, Jurica Novak2,3

  • 1Laboratory of Computational Modeling of Drugs, Higher Medical & Biological School, South Ural State University, Chelyabinsk, Russia.

Journal of Biomolecular Structure & Dynamics
|January 11, 2023
PubMed

Keywords:
AlteQAutoDock 4.2.6AutoDock VinaMolecular dockingcomplementarity principle

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