Partial least-squares statistics and field contributions from CoMFA and CoMSIA models for the prediction of pIC50 values for the inhibition of the growth of K562 and K/VP.5 cells
q2 is LOO cross-validated correlation coefficient, N is optimum number of components, and r2 is non-cross-validated correlation coefficient.
Parameter | K562 | K/VP.5 | ||||
|---|---|---|---|---|---|---|
| CoMFA | CoMSIA | CoMFA | CoMSIA | |||
| q 2 | 0.335 | 0.291 | 0.573 | 0.554 | ||
| N | 1 | 6 | 2 | 7 | ||
| Standard error of prediction | 0.401 | 0.474 | 0.358 | 0.423 | ||
| r 2 | 0.499 | 0.913 | 0.754 | 0.965 | ||
| Standard error of the estimate | 0.348 | 0.166 | 0.272 | 0.118 | ||
| F-test value | 20.898 | 27.864 | 30.607 | 59.519 | ||
| Field contributions | ||||||
| Steric | 0.265 | 0.082 | 0.310 | 0.067 | ||
| Electrostatic | 0.735 | 0.332 | 0.690 | 0.370 | ||
| Hydrophobic | 0.203 | 0.143 | ||||
| Hydrogen bond donor | 0.144 | 0.134 | ||||
| Hydrogen bond acceptor |
| 0.239 |
| 0.286 | ||