Table 2.
Summary of CoMFA and CoMSIA results.
Components | CoMFA | CoMSIA (SA) |
---|---|---|
q2 (r2cv) | 0.636 | 0.843 |
r2ncv | 0.988 | 0.989 |
SEE | 0.094 | 0.096 |
F value | 309.026 | 174.304 |
r2pred | 0.658 | 0.601 |
No. of compounds | 50 | 50 |
No. of optimal components | 10 | 17 |
Contribution | ||
Steric | 0.671 | 0.677 |
Electrostatic | 0.329 | – |
Hydrophobic | – | – |
H-bond donor | – | – |
H-bond acceptor | – | 0.323 |