Table 4.
Observed and predicted activities of the test compounds.
| Compound | pLC50 | CoMFA | CoMSIA | ||
|---|---|---|---|---|---|
| Predicted pLC50 | Residual | Predicted pLC50 | Residual | ||
| 1a | 2.915 | 2.868 | 0.047 | 2.924 | −0.009 |
| 2a | 3.064 | 3.097 | −0.033 | 3.021 | 0.043 |
| 3a | 2.527 | 2.514 | 0.013 | 1.83 | 0.697 |
| 4a | 2.453 | 2.487 | −0.034 | 2.465 | −0.012 |
| 5b | 2.647 | 1.651 | 0.996 | 1.92 | 0.727 |
| 6b | 1.213 | 2.328 | −1.115 | 1.916 | −0.703 |
| 7a | 1.642 | 1.394 | 0.248 | 1.65 | −0.008 |
| 8a | 2.479 | 2.894 | −0.415 | 2.493 | −0.014 |
| 9b | 2.260 | 1.67 | 0.59 | 1.917 | 0.343 |
| 10b | 1.850 | 2.097 | −0.247 | 1.857 | −0.007 |
| 11a | 1.470 | 2.184 | −0.714 | 1.716 | −0.246 |
| 12b | 1.652 | 2.245 | −0.593 | 1.756 | −0.104 |
| 13a | 2.860 | 2.258 | 0.602 | 2.779 | 0.081 |
| 14a | 1.591 | 2.271 | −0.68 | 1.739 | −0.148 |
| 15a | 2.189 | 1.84 | 0.349 | 2.18 | 0.009 |
| 16a | 2.220 | 1.703 | 0.517 | 2.127 | 0.093 |
| 17a | 2.285 | 1.931 | 0.354 | 2.344 | −0.059 |
| 18a | 2.269 | 2.304 | −0.035 | 2.263 | 0.006 |
| 19a | 2.207 | 2.309 | −0.102 | 2.311 | −0.104 |
| 20a | 1.896 | 1.947 | −0.051 | 1.769 | 0.127 |
| 21b | 2.417 | 2.74 | −0.323 | 2.063 | 0.354 |
| 22a | 1.699 | 1.841 | −0.142 | 1.641 | 0.058 |
| 23a | 1.849 | 2.583 | −0.734 | 1.806 | 0.043 |
| 24a | 2.312 | 2.008 | 0.304 | 2.298 | 0.014 |
| 25a | 2.294 | 1.967 | 0.327 | 2.265 | 0.029 |
| 26a | 1.811 | 2.122 | −0.311 | 1.765 | 0.046 |
| 27a | 2.717 | 1.759 | 0.958 | 2.697 | 0.02 |
| 28a | 1.820 | 1.697 | 0.123 | 1.683 | 0.137 |
| 29a | 2.420 | 2.152 | 0.268 | 1.832 | 0.588 |
| 30a | 2.588 | 1.681 | 0.907 | 3.694 | −1.106 |
a, Training compounds; b, test set compounds. The others are the same as those in Table 1. CoMFA, comparative molecular field analysis; CoMSIA, comparative molecular similarity index analysis; pLC50, −log(LC50).