Regrettably, the prediction methods used by LBSs are inadequate for fully resolving the issue of detecting LBSs due to factors such as protein flexibility, the limited efficacy of computational approaches, the intricate nature of molecular interactions, and the difficulties in accounting for solvent effects ( ). Also, cryptic sites become clear when proteins are in a complex (bounded form). There are some studies to determine LBSs successfully. For example, molecular dynamics simulation is a popular method to assess LBSs since it analyses the physical movements of atoms and molecules. Also, machine learning or deep learning integrated with molecular dynamics is promising ( ). Finally, although combining computational predictions and experimental data is currently the best solution ( ), performing global (blind) docking is another option to overcome the limitation of identification of binding sites.