Table 5.
The bio-activities (pIC50), prediction inhibition and residual of model 1
| Name | pIC50 | Predicted IC50 | Residual |
|---|---|---|---|
| 1 | 4.3202 | 4.3219 | −0.0017 |
| 2 | 4.9846 | 4.7403 | 0.2443 |
| 3 | 4.8011 | 4.6737 | 0.1274 |
| 4 | 5.0262 | 5.0411 | 0.0209 |
| 5 | 4.0206 | 4.2734 | −0.2529 |
| 6* | 4.6407 | 4.7065 | −0.0658 |
| 7* | 4.0286 | 4.5857 | −0.5571 |
| 8* | 4.5252 | 4.4381 | 0.0871 |
| 9 | 4.0543 | 4.1766 | −0.1223 |
| 10 | 4.0434 | 4.1436 | −0.1002 |
| 11 | 4.2142 | 4.5352 | −0.3210 |
| 12 | 4.4309 | 4.0666 | 0.3643 |
| 13 | 4.4865 | 4.4213 | 0.0652 |
| 14 | 4.4026 | 4.2774 | 0.1252 |
| 15 | 4.0829 | 4.1101 | −0.0272 |
| 16 | 4.9000 | 4.8921 | 0.0079 |
| 17 | 4.8133 | 4.8557 | −0.0424 |
| 18 | 4.7247 | 4.9270 | −0.2023 |
| 19 | 4.5607 | 4.3625 | 0.1982 |
| 20 | 4.3428 | 4.1947 | 0.1481 |
| 21 | 4.1388 | 4.4897 | −0.3509 |
| 22 | 4.9311 | 4.9916 | −0.0605 |
| 23* | 5.1203 | 4.9935 | 0.1268 |
| 24* | 5.1062 | 4.9494 | 0.1568 |
| 25 | 4.6955 | 4.7353 | −0.0398 |
| 26 | 5.0132 | 4.6610 | 0.3522 |
| 27* | 5.2027 | 4.7426 | 0.4601 |
| 28 | 5.0232 | 4.7887 | 0.2345 |
| 29 | 4.6269 | 4.7330 | −0.1061 |
| 30 | 4.8645 | 4.7518 | 0.1127 |
| 31 | 4.3002 | 4.3924 | −0.0922 |
| 32 | 4.0947 | 4.3760 | −0.2813 |
| 33* | 4.5882 | 4.4399 | 0.1483 |
| 34 | 4.5508 | 4.5509 | −0.0005 |
| 35* | 4.2447 | 4.2702 | −0.0255 |
| 36* | 4.7537 | 4.6338 | 0.1199 |
| 37* | 4.5769 | 4.6078 | −0.0309 |
| 38* | 4.4583 | 4.3050 | 0.1533 |
| 39 | 4.6570 | 4.3798 | 0.2773 |
The compounds with (*) are the validation compounds while the compounds without (*) are the calibration set