Table 5.
Statistical results of kNN-MFA method
| S. no. | Statistical parameters | Model-4 (SW-FB) | Model-5 (SA) | Model-6 (GA) |
|---|---|---|---|---|
| 1 | n | 24Training and 8Test | 24Training and 8Test | 24Training and 8Test |
| 2 | k | 2 | 2 | 2 |
| 3 | DF | 21 | 19 | 19 |
| 4 | q2 | 0.653 | 0.693 | 0.622 |
| 5 | q2_se | 0.54 | 0.526 | 0.516 |
| 6 | pred_r2 | 0.523 | 0.537 | 0.563 |
| 7 | pred_r2se | 0.423 | 0.83 | 0.488 |
| 8 | Descriptors (Vn) | E_895 | E_509 | S_477 |
| E_805 | E_875 | S_664 | ||
| S_526 | ||||
| E_147 |
n, number of observations (molecules); k, number of nearest neighbors; DF, degree of freedom; Vn, q2, cross-validated r2 (by the LOO method); pred_r2, predicted r2 for the external test set; pred_r2 se = coefficient of correlation of predicted data set; Vn, number of descriptors.