Structure based virtual screening of GSK-3β: Importance of protein flexibility and induced fit

GSK-3β, 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-3β 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.