Table 3.
Summary of CoMFA and CoMSIA statistical results.
| Components | Pharmacophore-Based Model | Docking-Based Model | ||
|---|---|---|---|---|
| CoMFA | CoMSIA | CoMFA | CoMSIA | |
| q2(r2cv) | 0.501 | 0.621 | 0.690 | 0.541 |
| SEE | 0.185 | 0.063 | 0.019 | 0.312 |
| F value | 113.846 | 410.567 | 3206.612 | 47.971 |
| r2pred | 0.786 | 0.885 | 0.590 | 0.607 |
| No. of compounds | 29 | 29 | 29 | 29 |
| No. of optimal components | 4 | 10 | 14 | 3 |
| Contributions | ||||
| Steric | 0.579 | 0.196 | 0.542 | 0.185 |
| Electrostatic | 0.421 | 0.201 | 0.458 | 0.185 |
| Hydrophobic | - | 0.291 | 0.338 | |
| H-bond donor | - | 0.161 | 0.165 | |
| H-bond acceptor | - | 0.151 | 0.127 | |