Table 1.
Results obtained for the CoMFA standard model and the best focused models for HER-2 and EGFR.
| Statistical Parameter | HER-2 | EGFR | ||
|---|---|---|---|---|
| No Focus | w = 0.5/d = 1.0 | No Focus | w = 0.5/d = 1.0 | |
| q2LOO | 0.492 | 0.827 | 0.043 | 0.728 |
| r2 | 0.986 | 0.982 | 0.966 | 0.973 |
| SEE | 0.102 | 0.078 | 0.141 | 0.126 |
| SEP | 0.394 | 0.235 | 0.804 | 0.391 |
| E | 0.593 | 0.585 | 0.400 | 0.367 |
| S | 0.407 | 0.415 | 0.600 | 0.633 |
| N | 3 | 5 | 5 | 4 |
q2LOO, Coefficient of validation using leave-one-out method; SEP, standard error of prediction; N, number of principal components generated from PLS; r2, coefficient of correlation without validation; SEE, standard error of estimation; S, contribution of steric fields; E, contribution of electrostatic fields; w, standard deviation weight; d, grid distance factor (Å).