Table 2.
Statistical data of CoMFA and CoMSIA models on MCF-7 cell inhibitiona.
| CoMFA | CoMSIA | |
|---|---|---|
| q 2 | 0.519 | 0.511 |
| ONC | 4 | 4 |
| SEE | 0.434 | 0.443 |
| r 2 | 0.816 | 0.819 |
| F | 60.320 | 57.534 |
|
| ||
| Contribution fraction | ||
|
| ||
| S | 0.515 | 0.106 |
| E | 0.485 | 0.239 |
| HB donor | 0.442 | |
| HB acceptor | 0.212 | |
aAbbreviations used are as follows.
q 2: Leave-one-out cross-validated (LOOCV) correlation coefficient.
ONC: Optimum number of principal components.
r 2: Non-cross-validated correlation coefficient.
SEE: Standard error of estimate.
F: F-test value.
S: Steric field contribution fraction.
E: Electrostatic field contribution fraction.
HB donor: Hydrogen bond donor field contribution fraction.
HB acceptor: Hydrogen bond acceptor field contribution fraction.