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Updated: Jun 20, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Structure based virtual screening of GSK-3beta: importance of protein flexibility and induced fit
Nibha Mishra1, Arijit Basu, Venkatesan Jayaprakash
1Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835 215, India.
Abstract:
GSK-3beta, one of the vital enzymes responsible for various phosphorylation catalysis. Induced fit mechanism and the presence of conserved water molecule(s) in the active site poses complexity during the process of virtual screening. The present investigation reveals the practical strategy to handle the induced fit mechanism of GSK-3beta though flexible docking protocol. This protocol provides an enrichment of 70% in top 1% of the dataset with a rank correlation of >0.9 and found better in comparison to earlier reported protocols.
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