Table 5: Comparative biological activity [logIC50 (M)] of the training set.
| Compound no. |
Observed activity |
Calculated activity |
Predicted activity |
| 1 |
7.180 |
6.465 |
6.446 |
| 2 |
6.742 |
6.117 |
6.095 |
| 3 |
6.648 |
5.836 |
5.793 |
| 4 |
6.609 |
5.860 |
5.821 |
| 6 |
6.488 |
5.964 |
5.941 |
| 7 |
6.472 |
6.160 |
6.150 |
| 9 |
6.213 |
5.949 |
5.928 |
| 10 |
6.056 |
5.949 |
5.941 |
| 11 |
5.803 |
5.860 |
5.863 |
| 13 |
7.167 |
6.232 |
6.203 |
| 14 |
6.652 |
5.964 |
5.934 |
| 16 |
6.971 |
6.384 |
6.369 |
| 17 |
6.879 |
6.256 |
6.237 |
| 19 |
5.399 |
5.091 |
5.053 |
| 20 |
4.963 |
4.954 |
4.954 |
| 22 |
5.848 |
5.470 |
5.421 |
| 25 |
6.907 |
6.594 |
6.585 |
| 27 |
7.432 |
7.428 |
7.427 |
| 28 |
5.154 |
5.812 |
5.848 |
| 29 |
5.253 |
5.836 |
5.867 |
| 32 |
5.462 |
6.334 |
6.359 |
| 33 |
7.194 |
6.222 |
6.054 |
| 34 |
4.360 |
5.106 |
5.139 |
| 36 |
5.298 |
5.106 |
5.098 |
| 37 |
4.799 |
5.106 |
5.120 |
| 38 |
5.363 |
5.259 |
5.254 |
| 40 |
4.807 |
5.091 |
5.127 |
| 41 |
5.416 |
5.836 |
5.858 |
| 42 |
4.516 |
5.091 |
5.163 |
| 43 |
5.762 |
6.465 |
6.484 |
| 44 |
5.388 |
5.836 |
5.859 |
| 45 |
4.377 |
4.978 |
5.006 |
| 49 |
4.470 |
5.202 |
5.301 |
| 50 |
6.224 |
5.494 |
5.398 |
| 52 |
4.625 |
5.607 |
5.660 |
| 53 |
5.770 |
5.631 |
5.624 |
| 54 |
5.991 |
6.520 |
6.604 |
| 55 |
5.594 |
5.607 |
5.608 |
| 56 |
4.581 |
5.607 |
5.662 |
| 60 |
6.270 |
6.602 |
6.618 |
| 61 |
5.866 |
5.607 |
5.594 |
| 62 |
9.770 |
9.381 |
9.329 |
| 65 |
9.444 |
8.634 |
8.571 |
| 67 |
8.790 |
8.155 |
8.121 |
| 68 |
8.770 |
8.634 |
8.623 |
| 69 |
8.499 |
7.776 |
7.685 |
| 70 |
8.408 |
8.634 |
8.651 |
| 71 |
8.398 |
9.145 |
9.246 |
| 73 |
8.332 |
8.584 |
8.613 |
| 74 |
8.301 |
8.947 |
9.247 |
| 75 |
8.222 |
8.155 |
8.151 |
| 76 |
8.222 |
8.155 |
8.151 |
| 77 |
8.166 |
8.586 |
8.703 |
| 78 |
8.046 |
8.982 |
9.090 |
| 79 |
8.018 |
8.285 |
8.301 |
| 80 |
8.000 |
7.809 |
7.798 |