Flexible Docking Flexible docking (Figure ) is an advanced computational method used in molecular docking to consider the flexibility of both the ligand and receptor while performing docking ( ). Flexible docking methods accommodate conformational changes in both the ligand and receptor, unlike rigid docking methods that assume constant conformations for both molecules. Flexible docking makes predictions more accurate and better than rigid and semi-flexible docking because it adds complete flexibility to the docking process ( ). Therefore, there are plenty of flexible docking programs in the literature, such as CABS-dock ( ), ATTRACT ( ), DREAM++ ( ) and SwarmDock ( ). As a result, they provide a more thorough understanding of the landscape of interactions between ligands and receptors; therefore, it is a helpful tool in drug discovery, virtual screening, and structure-based drug design efforts ( ). (ii) Virtual Screening, where an extensive library of ligands is screened against a single protein target to identify potential drug candidates ( ); and (iii) Cross-Docking, which involves docking multiple ligands against multiple protein targets to explore a wide range of possible interactions and binding affinities. Each group offers unique insights and advantages, making them valuable tools in computational drug discovery ( ).