Table 4.
Details of AutoQSAR predicted activities compared with the observed activities
| S/n | CHEMBL CID | Set | Observed pIC50 | Predicted pIC50 | Residue error |
|---|---|---|---|---|---|
| 1 | CHEMBL68397 | Train | 7.4000 | 6.6281 | − 0.7719 |
| 2 | CHEMBL67799 | Train | 7.8000 | 7.6181 | − 0.1819 |
| 3 | CHEMBL76427 | Train | 4.7500 | 4.3437 | − 0.4063 |
| 4 | CHEMBL76427 | Train | 4.7500 | 4.3437 | − 0.4063 |
| 5 | CHEMBL250714 | Train | 6.0600 | 5.9896 | − 0.0704 |
| 6 | CHEMBL109944 | Train | 7.3500 | 7.7096 | 0.3596 |
| 7 | CHEMBL111620 | Train | 7.5800 | 7.5083 | − 0.0717 |
| 8 | CHEMBL112564 | Train | 5.1600 | 5.9676 | 0.8076 |
| 9 | CHEMBL1957099 | Train | 7.2000 | 6.2389 | − 0.9611 |
| 10 | CHEMBL1957078 | Train | 6.5000 | 6.1836 | − 0.3164 |
| 11 | CHEMBL1957942 | Train | 5.5500 | 6.0766 | 0.5266 |
| 12 | CHEMBL326208 | Train | 7.8500 | 7.6141 | − 0.2359 |
| 13 | CHEMBL497398 | Train | 4.6000 | 5.0189 | 0.4189 |
| 14 | CHEMBL188938 | Train | 8.3000 | 7.3258 | − 0.9742 |
| 15 | CHEMBL576540 | Train | 7.0900 | 7.2598 | 0.1698 |
| 16 | CHEMBL183171 | Train | 6.2600 | 6.6905 | 0.4305 |
| 17 | CHEMBL1834116 | Train | 5.4700 | 5.6292 | 0.1592 |
| 18 | CHEMBL1834122 | Train | 4.7700 | 4.8932 | 0.1232 |
| 19 | CHEMBL1957096 | Train | 4.5000 | 5.5342 | 1.0342 |
| 20 | CHEMBL1957089 | Test | 5.6000 | 5.9919 | 0.3919 |
| 21 | CHEMBL1940983 | Train | 6.7500 | 7.0294 | 0.2794 |
| 22 | CHEMBL1801622 | Train | 5.8200 | 6.2720 | 0.4520 |
| 23 | CHEMBL1801637 | Train | 8.3000 | 8.5850 | 0.2850 |
| 24 | CHEMBL399078 | Test | 5.3400 | 6.1300 | 0.7900 |
| 25 | CHEMBL398670 | Train | 6.0400 | 5.5198 | − 0.5202 |
| 26 | CHEMBL249141 | Train | 5.4500 | 5.6634 | 0.2134 |
| 27 | CHEMBL426587 | Train | 5.3200 | 5.8617 | 0.5417 |
| 28 | CHEMBL461139 | Train | 6.5200 | 6.6372 | 0.1172 |
| 29 | CHEMBL1801625 | Train | 5.7000 | 5.6008 | − 0.0992 |
| 30 | CHEMBL251886 | Test | 6.5000 | 5.7403 | − 0.7597 |
| 31 | CHEMBL179725 | Test | 7.8900 | 7.3075 | − 0.5825 |
| 32 | CHEMBL458210 | Train | 6.2700 | 6.2182 | − 0.0518 |
| 33 | CHEMBL270265 | Train | 9.1500 | 10.1193 | 0.9693 |
| 34 | CHEMBL156987 | Train | 7.1200 | 7.2798 | 0.1598 |
| 35 | CHEMBL408564 | Train | 8.1500 | 6.9164 | − 1.2336 |
| 36 | CHEMBL270473 | Train | 8.8200 | 8.0888 | − 0.7312 |
| 37 | CHEMBL576165 | Train | 7.1600 | 6.6797 | − 0.4803 |
| 38 | CHEMBL573933 | Test | 6.8000 | 6.4804 | − 0.3196 |
| 39 | CHEMBL334084 | Train | 6.6200 | 6.8859 | 0.2659 |
| 40 | CHEMBL1081616 | Test | 7.5100 | 7.1326 | − 0.3774 |
| 41 | CHEMBL471430 | Test | 8.3100 | 7.7477 | − 0.5623 |
| 42 | CHEMBL470566 | Train | 7.0300 | 6.7009 | − 0.3291 |
| 43 | CHEMBL513576 | Test | 6.1700 | 6.5270 | 0.3570 |
| 44 | CHEMBL26241 | Train | 5.1500 | 5.6899 | 0.5399 |
| 45 | CHEMBL26101 | Train | 4.7000 | 4.5452 | − 0.1548 |
| 46 | CHEMBL142327 | Train | 4.1200 | 4.0730 | − 0.0470 |
| 47 | CHEMBL359135 | Test | 4.3000 | 3.8430 | − 0.4570 |
| 48 | CHEMBL596364 | Train | 4.1200 | 4.7567 | 0.6367 |
| 49 | CHEMBL405759 | Train | 7.5200 | 7.0731 | − 0.4469 |