Table 7.
Statistical results of KECSA, scaled KECSA, LISA+ and LISA from four small test sets.
| Serine protease |
Endothiapepsin | KECSA HIV-1 protease |
Carbonic anhydrase II |
All | Serine protease |
Endothiapepsin | Scaled KECSA HIV-1 protease |
Carbonic anhydrase II |
All | |
|---|---|---|---|---|---|---|---|---|---|---|
| Correlation | ||||||||||
| Coefficient | 0.568 | 0.441 | 0.244 | 0.495 | 0.591 | 0.568 | 0.547 | 0.245 | 0.487 | 0.607 |
| RMSE | ||||||||||
| (kcal/mol) | 0.894 | 1.700 | 1.678 | 1.405 | 1.466 | 1.299 | 1.987 | 1.677 | 1.478 | 1.562 |
| Kendall τ | 0.423 | 0.202 | 0.139 | 0.246 | 0.420 | 0.421 | 0.067 | 0.123 | 0.228 | 0.390 |
| Serine protease |
Endothiapepsin | LISA+ HIV-1 protease |
Carbonic anhydrase II |
All | Serine protease |
Endothiapepsin | LISA HIV-1 protease |
Carbonic anhydrase II |
All | |
| Correlation | ||||||||||
| Coefficient | 0.692 | 0.484 | 0.334 | 0.427 | 0.603 | 0.645 | 0.496 | 0.256 | 0.492 | 0.586 |
| RMSE | 0.970 | 2.171 | 1.781 | 1.814 | 1.661 | 1.131 | 2.880 | 2.089 | 1.821 | 1.884 |
| Kendall τ | 0.508 | 0.353 | 0.195 | 0.147 | 0.407 | 0.479 | 0.269 | 0.118 | 0.228 | 0.392 |