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Average Q 2 and RMSE values obtained by the 4‐fold cross validations of the docking‐score QSAR model with various W for all 107 proteins.
| W (kcal/mol) | λ=0.002 | λ=0.005 | ||
|---|---|---|---|---|
| Q2 | RMSE (kcal/mol) | Q2 | RMSE (kcal/mol) | |
| – | 0.629 | 1.236 | 0.629 | 1.225 |
| 5 | 0.577 | 1.345 | 0.579 | 1.334 |
| 10 | 0.627 | 1.240 | 0.627 | 1.230 |
| 15 | 0.629 | 1.235 | 0.629 | 1.225 |
| 20 | 0.628 | 1.236 | 0.629 | 1.224 |
| 50 | 0.628 | 1.236 | 0.629 | 1.224 |
| 100 | 0.629 | 1.235 | 0.629 | 1.224 |
