Meeko package (). The docking box was defined from the centroid of the ligand experimental coordinates and extended 25 Ångströms in each dimension (25x25x25). The centroid was calculated using ComputeCentroid, a specific function within rdkit.Chem.rdMolTransforms. Docking calculations were finally performed by setting the exhaustiveness parameter as 32, and for each ligand, the best 5 poses were stored. We employed RDKit's AllChem () to evaluate and choose the most accurate docking result. AlignMol function was used to compute the Root Mean Square Deviation (RMSD) between the docked and co-crystallized ligands. Specifically, we retained the lowest docking poses with RMSD values below 2 Å, excluding 824 structures and a final set of 3784 docked complexes.