Experimental and 3D-QSAR predicted inhibitory activities of compounds 9{a,b}.
| Compounda | Experimental pGI50 | Predicted pGI50 | Residual error |
|---|---|---|---|
| 9{2,12} | 4.97 | 5.07 | −0.10 |
| 9{2,13} | 5.16 | 5.27 | −0.11 |
| 9{2,14} | 5.11 | 5.05 | 0.06 |
| 1{3,11} | 5.35 | 5.22 | 0.13 |
| 1{3,12} | 5.49 | 5.20 | 0.29 |
| 9{3,18} | 4.55 | 4.74 | −0.19 |
| 9{4,7} | 4.66 | 4.72 | −0.06 |
| 9{6,1} | 5.71 | 5.60 | 0.11 |
| 9{6,2} | 5.99 | 6.00 | −0.01 |
| 9{6,4} | 5.48 | 5.41 | 0.07 |
| 9{6,5} | 5.94 | 6.08 | −0.14 |
| 9{6,6} | 5.75 | 5.45 | 0.30 |
| 9{6,7} | 5.61 | 5.77 | −0.16 |
| 9{6,9} | 4.53 | 4.63 | −0.10 |
| 9{6,11} | 5.49 | 5.79 | −0.29 |
| 9{6,12} | 5.93 | 5.70 | 0.23 |
| 9{6,13} | 5.81 | 5.76 | 0.05 |
| 9{6,14} | 5.18 | 5.27 | −0.09 |
| 9{6,16} | 4.93 | 4.93 | 0.01 |
| 9{7,3} | 5.72 | 5.78 | −0.06 |
| 9{7,8} | 5.67 | 5.50 | 0.17 |
| 9{7,15} | 4.64 | 4.53 | 0.10 |
| 9{7,17} | 5.17 | 5.11 | 0.06 |
| 9{7,18} | 5.22 | 5.51 | −0.29 |
a
Bold compounds were randomly selected for the test set.