Partial least-squares statistics and field contributions from CoMFA and CoMSIA models for the prediction of pIC50 values for the inhibition of topoisomerase IIα
q2 is the LOO cross-validated correlation coefficient, N is optimum number of components, and r2 is the noncross-validated correlation coefficient.
Parameter | CoMFA | CoMSIA |
|---|---|---|
| q 2 | 0.076 | 0.463 |
| N | 1 | 4 |
| Standard error of prediction | 0.950 | 0.827 |
| r 2 | 0.306 | 0.895 |
| Standard error of the estimate | 0.823 | 0.365 |
| F-test value | 7.512 | 27.750 |
| Field contributions | ||
| Steric | 0.464 | 0.044 |
| Electrostatic | 0.536 | 0.317 |
| Hydrophobic | 0.150 | |
| Hydrogen bond donor | 0.237 | |
| Hydrogen bond acceptor |
| 0.252 |