Table 2.
Corr and RMSE (kcal/mol) of ΔΔG estimation by different variants of MuPIPR using the SKP1400m dataset
N mut | All | 1 | 2 | ≥3 | ||||
---|---|---|---|---|---|---|---|---|
MuPIPR variants | Corr | RMSE | Corr | RMSE | Corr | RMSE | Corr | RMSE |
MuPIPR-static-noAux | 0.773 | 1.832 | 0.741 | 1.783 | 0.794 | 2.032 | 0.744 | 2.001 |
MuPIPR-static | 0.795 | 1.721 | 0.754 | 1.684 | 0.821 | 1.946 | 0.858 | 1.654 |
MuPIPR-CNN-noAux | 0.819 | 1.596 | 0.779 | 1.559 | 0.829 | 1.728 | 0.797 | 1.773 |
MuPIPR-CNN | 0.856 | 1.449 | 0.822 | 1.410 | 0.869 | 1.663 | 0.867 | 1.435 |
MuPIPR-noAux | 0.853 | 1.462 | 0.829 | 1.406 | 0.848 | 1.751 | 0.860 | 1.473 |
MuPIPR | 0.883 | 1.324 | 0.854 | 1.299 | 0.899 | 1.462 | 0.898 | 1.303 |