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Statistical validation parameters for molecular docking-based MLR models.
| Parameter | SW-MLR (equation (1)) | GA-MLR (equation (2)) |
|---|---|---|
| NTrain | 29 | 29 |
| SEE | 0.352 | 0.323 |
| R2 | 0.753 | 0.792 |
| R2A | 0.723 | 0.767 |
| PRESS | 3.104 | 2.613 |
| F (3, 25) | 25.340 | 31.663 |
| p-value | <0.05 | <0.05 |
| Q2 | 0.685 | 0.696 |
| Avg. rm2LOO | 0.566 | 0.589 |
| CRp2 | 0.708 | 0.737 |
| Avg. Q2Y-Scramble | −0.239 (±0.227) | −0.209 (±0.216) |
| NTest | 09 | 09 |
| RMSEP | 0.375 | 0.387 |
| R2pred(Q2f1) | 0.629 | 0.605 |
| Q2f2 | 0.626 | 0.601 |
| Avg. rm2Test | 0.501 | 0.512 |
