Table 1. Comparison of methods’ performances on Skempi and SkempiPI sets.
| Test set | Method | R | RMSE (kcal mol−1) | Slope |
|---|---|---|---|---|
| Skempi | MutaBind(CV4) | 0.68 | 1.41 | 1.21 |
| MutaBind(CV5) | 0.57 | 1.57 | 1.27 | |
| BeAtMuSiC | 0.39 | 1.81 | 0.75 | |
| FoldX | 0.40 | 2.12 | 0.41 | |
| MMPBSA | 0.44 | 6.45 | 0.12 | |
| SkempiPI | MutaBind (CV4) | 0.76 | 1.48 | 1.17 |
| BeAtMuSiC | 0.44 | 2.16 | 0.88 | |
| FoldX | 0.40 | 2.57 | 0.38 | |
| MMPBSA | 0.65 | 5.66 | 0.27 |
R: Pearson correlation coefficient between experimental and predicted ΔΔG values. RMSE: root-mean square error. The last column shows the slope of the regression line between experimental and predicted ΔΔG values. All correlation coefficients are statistically significantly different from zero (P-value << 0.01).