Figure 9.

Scatter plots showing the different distribution of the RMSD values between the coordinates of the best pose from the GOLD-goldscore docking experiment in respect to the solvent exposure of the corresponding crystallographic ligands. The red dots represent the values having the ligand crystallized inside the catalytic pocket while the blue dots represent the ligands crystallized on the other sites of M^pro. As can be noticed, the molecules showing the best values of RMSD are, in most cases, located inside the orthosteric pocket and characterized by low solvent exposure. This plot depicts part of the results of Scenario 1, and so the crystallographic water molecules are not considered in the docking runs of which the outcomes are here represented.