Extracted compounds for each target were thus docked against the available X-ray structures using MCS docking within the GLIDE molecular docking software. The settings used included SP (standard precision) docking, snap MCS core constraints with a tolerance of 0.3 Å and shape similarity maximization. Since the same compound is docked against different structures, we keep the resulting complex structure that contains the higher number of atoms in the MCS to the crystallized ligand. If this criterion does not retrieve a unique structure, then the docking with the better docking score is selected. Finally, the docked compounds were filtered according to the number of atoms and shape similarity. The procedure involves setting a minimum size for the scaffold used in the MCS docking and a minimum shape similarity. Setting an MCS minimum size excludes unrealistic dockings based on small fragment MCS matches such as single aromatic rings, while shape similarity reduces the possibility of docked compounds diverging from the reference.