Figure 2

Regression plot between experimental and predicted effects of mutation on ligand affinity on the full data set (763 mutations, left graph) and on mutated residues close to the ligand (545 mutations ≤5 Å, right graph).

mCSM-lig achieved a Pearson correlation coefficient of ρ = 0.627 over the entire data set and ρ = 0.674 for those mutations close to the ligand, with this correlation improving to ρ = 0.737 and ρ = 0.769 respectively after 10% outlier removal. Outliers are depicted in red.