Despite its widespread adoption and success, molecular docking is not without its challenges. One of the primary hurdles is the accuracy of scoring functions, which are mathematical models used to predict the binding affinity between the ligand and its target . These functions must strike a delicate balance between computational efficiency and the ability to accurately replicate the complex physicochemical phenomena occurring at the molecular level . The inherent limitations of scoring functions, such as their simplified treatment of solvent effects and protein flexibility, often necessitate the use of additional validation strategies to ensure the reliability of docking predictions .