Molecular docking is a crucial technique in structure-based drug discovery, providing insights into the binding modes and affinities of ligands when they interact with proteins. This computational approach predicts the preferred relative orientation of a ligand to the protein and identifies energetically favorable molecular conformations of the ligand within the active site of a protein. These predictions are essential for estimating binding affinity, a critical factor in drug design and optimization. Molecular docking generally involves two critical components: conformational sampling, where possible binding poses of the ligand are generated, and scoring, where these poses are evaluated based on their predicted binding affinities . The success of docking studies depends significantly on the accuracy of both these steps.