Table 5.
Experimental and predicted activities with their residuals by CoMFA and CoMSIA analyses of the test set.
| n. | CoMFA | CoMSIA | |||
|---|---|---|---|---|---|
| Experimental | Predicted | Predicted | |||
| pIC50 | pIC50 | Residual | pIC50 | Residual | |
| 5 | 5.456 | 5.404 | 0.052 | 5.536 | −0.080 |
| 7 | 5.644 | 5.779 | −0.135 | 5.811 | −0.167 |
| 8 | 5.955 | 6.015 | −0.060 | 5.787 | 0.168 |
| 17 | 6.009 | 5.966 | 0.043 | 5.819 | 0.190 |
| 23 | 6.483 | 6.274 | 0.209 | 6.304 | 0.179 |
| 31 | 5.775 | 5.703 | 0.072 | 5.728 | 0.047 |
| 34 | 6.979 | 6.269 | 0.710 | 6.205 | 0.774 |
| 36 | 5.469 | 5.696 | −0.227 | 5.924 | −0.455 |
| 44 | 7.041 | 7.080 | −0.039 | 7.227 | −0.186 |
| 45 | 6.936 | 6.950 | −0.014 | 7.130 | −0.194 |
| 49 | 6.625 | 6.902 | −0.277 | 6.834 | −0.209 |