Table 6.
Final CoMFA and CoMSIA models derived by applying different StDev*Coeff and grid spacing values.
| Model | q 2 | r 2 | r 2 pred | SEE | N | F | S | E | H | D | A |
|---|---|---|---|---|---|---|---|---|---|---|---|
| CoMFA | 0.72 | 0.99 | 0.81 | 0.08 | 6 | 595.85 | 0.41 | 0.59 | - | - | - |
| CoMSIA | 0.63 | 0.96 | 0.73 | 0.21 | 3 | 179.60 | 0.11 | 0.34 | 0.17 | 0.14 | 0.24 |
q2: Cross-validated correlation coefficient; r2: Non-cross-validated correlation coefficient; r2pred: Predictive correlation coefficient; SEE: Standard error of estimate; N: Optimum number of components; F: F-test; S: Steric fraction; E: Electrostatic fraction; H: Hydrophobic fraction; D: Donor fraction; A: Acceptor fraction.