Table 2.
Experimental and predicted activities (pIC50) of the compounds
| Compounds | Actual pIC50 | Predicted pIC50 | |||
|---|---|---|---|---|---|
| 2D QSAR | HQSAR | CoMFA | CoMSIA | ||
| 1 | 5.699 | 5.698 | 5.854 | 5.384 | 5.395 |
| 2 | 5.495 | 5.312 | 5.054 | 5.412 | 5.445 |
| 3a | 5.585 | 5.331 | 5.703 | 5.407 | 5.414 |
| 4 | 5.357 | 5.332 | 5.390 | 5.343 | 5.304 |
| 5 | 5.086 | 5.208 | 5.339 | 5.345 | 5.372 |
| 6 | 5.244 | 5.516 | 5.246 | 5.314 | 5.283 |
| 7a | 5.456 | 5.523 | 5.472 | 5.365 | 5.328 |
| 8 | 5.886 | 6.050 | 5.862 | 5.417 | 5.462 |
| 9 | 5.420 | 5.428 | 5.369 | 5.347 | 5.324 |
| 10 | 5.187 | 4.919 | 5.135 | 5.304 | 5.296 |
| 11 | 5.409 | 5.306 | 5.293 | 5.345 | 5.322 |
| 12 | 5.229 | 5.148 | 5.241 | 5.368 | 5.386 |
| 13 | 3.993 | 4.144 | 4.092 | 4.172 | 4.158 |
| 14 | 3.791 | 3.987 | 3.964 | 3.426 | 3.431 |
| 15a | 5.301 | 5.305 | 5.398 | 5.378 | 5.419 |
| 16 | 4.327 | 4.212 | 4.093 | 4.786 | 4.747 |
| 17a | 3.693 | 4.246 | 3.838 | 2.987 | 2.996 |
| 18 | 5.495 | 5.679 | 5.541 | 5.375 | 5.359 |
| 19 | 5.509 | 5.296 | 5.541 | 5.405 | 5.455 |
| 20 | 5.032 | 4.924 | 4.916 | 5.284 | 5.268 |
| 21a | 4.910 | 5.065 | 5.134 | 5.266 | 5.307 |
| 22 | 4.733 | 4.828 | 4.843 | 5.139 | 5.083 |
| 23 | 5.301 | 5.417 | 5.359 | 5.353 | 5.359 |
| 24a | 5.187 | 4.939 | 5.147 | 5.338 | 5.382 |
| 25 | 5.155 | 5.122 | 5.062 | 5.304 | 5.297 |
| 26 | 5.244 | 5.456 | 5.262 | 5.310 | 5.307 |
| 27 | 5.602 | 5.401 | 5.411 | 5.395 | 5.406 |
| 28 | 5.854 | 5.610 | 5.624 | 5.453 | 5.467 |
| 29 | 5.509 | 5.526 | 5.564 | 5.424 | 5.437 |
| 30 | 5.187 | 5.222 | 5.126 | 5.337 | 5.382 |
aTest compounds