Table 2 Statistical results.
PLS Statistics | CoMFA | CoMSIA |
---|---|---|
q 2 | 0.611 | 0.546 |
r 2 | 0.940 | 0.905 |
S | 0.179 | 0.232 |
F | 96.577 | 41.575 |
r 2 bootstrap | 0.954 | 0.923 |
Sbootstrap | 0.160 | 0.193 |
Optimal Components | 6 | 8 |
Field Distribution % | ||
Steric | 71.9 | 15.2 |
Electrostatic | 28.1 | 52.5 |
Hydrophobic | ||
Hydrogen Bond Donor | 22.1 | |
Hydrogen Bond Acceptor | 10.1 | |
r 2 pred | 0.759 | 0.791 |