Table 5. Experimental and predicted inhibitory activities of 17 compounds by 3D-QSAR model.
| CLompounds | Experimental pIC50 | Predicted pIC50 | Residual error |
|---|---|---|---|
| 1 | 4.27240 | 4.24780 | 0.0245988 |
| 2 | 4.44473 | 4.37745 | 0.0672809 |
| 3 | 4.67445 | 4.70636 | -0.0319126 |
| 4 | 4.12084 | 4.19534 | -0.0745045 |
| 5 | 3.94868 | 3.93447 | 0.0142062 |
| 6a | 3.99007 | 3.97291 | 0.0171585 |
| 7 | 4.11364 | 4.13921 | -0.0255712 |
| 8 | 4.01952 | 4.03475 | -0.0152263 |
| 9a | 3.79952 | 3.99636 | -0.196836 |
| 17 | 4.03403 | 4.01796 | 0.0160717 |
| 19a | 3.97562 | 3.99842 | -0.022796 |
| 20 | 4.11556 | 4.04926 | 0.0663042 |
| 21 | 3.80137 | 3.87671 | -0.0753358 |
| 22 | 3.97562 | 3.93744 | 0.0381821 |
| 23 | 3.78648 | 3.81034 | -0.0238569 |
| 24a | 4.11556 | 4.04527 | 0.0702946 |
| 28 | 3.79945 | 3.77969 | 0.0197632 |
a Compounds were selected as the test sets while the rest ones were in the training sets.