The Spearman’s Rho correlation coefficients for a comparison between the original crystal structures and their corresponding decoy structures with one, two, three, four, and five rational mutations of randomly chosen residues for residue-based, surface-based, and interaction-based binding site comparison methods.

A color gradient was applied to highlight a prominent negative correlation (green), a correlation coefficient of -0.5 (yellow), and no correlation at all or a positive correlation (red). No cavities could be extracted for Cavbase and RAPMAD comparisons for decoy structures generated from the structure with the PDB ID 4ca7 (n.d.).