Table 3.
Results for the best CoMSIA model (HER-2 and EGFR) using no focus and focus techniques.
| Statistical Parameter | HER-2 | Parameter Statistical | EGFR | ||
|---|---|---|---|---|---|
| No Focus | w = 0.5/d = 1.0 | No Focus | w = 0.3/d = 1.0 | ||
| q2LOO | 0.502 | 0.744 | q2LOO | 0.457 | 0.718 |
| r2 | 0.942 | 0.917 | r2 | 0.975 | 0.968 |
| SEE | 0.144 | 0.173 | SEE | 0.125 | 0.144 |
| SEP | 0.410 | 0.304 | SEP | 0.589 | 0.433 |
| E | 0.716 | 0.651 | E | 0.415 | 0.459 |
| S | 0.284 | 0.349 | H | 0.187 | 0.245 |
| D | - | - | D | 0.398 | 0.296 |
| N | 3 | 6 | N | 6 | 6 |
q2LOO, Validation coefficient using the “one-out” method; SEP, standard error of prediction; N, number of main coefficients generated from PLS; r2, regression coefficient without cross validation; SEE, standard non-cross validation error; S, stereochemical contributions; E, electrostatic contributions; H, hydrophobic contributions; D, contribution of hydrogen bonding donors; A, contribution of hydrogen bond acceptors.