Code | Descriptors | pIC50 exp | ||||||
ΔG˚ | Ql | µ | A498 | H226 | IGROV | MCF-7 | WIDR | |
Training Set | ||||||||
b2α | −16.077 | 0.471 | 7.858 | 6.444 | 7.523 | 8.056 | 7.678 | 7.347 |
b2β | −14.336 | 0.428 | 8.612 | 4.131 | 4.538 | 4.523 | 4.495 | 4.284 |
b2γ | −11.267 | 0.486 | 2.547 | 5.921 | 7.081 | 7.114 | 7.032 | 6.638 |
c3α | −13.142 | 0.466 | 7.513 | 5.959 | 6.337 | 6.658 | 6.377 | 6.097 |
c3β | −10.369 | 0.432 | 9.382 | 4.367 | 4.745 | 4.854 | 4.824 | 4.678 |
c3γ | −6.086 | 0.486 | 2.845 | 6.301 | 6.770 | 6.854 | 7.102 | 6.699 |
Validation Set | ||||||||
a1α | −16.989 | 0.430 | 7.261 | 6.569 | 6.319 | 6.569 | 6.569 | 6.569 |
a1β | −13.796 | 0.420 | 8.835 | 5.056 | 4.886 | 5.469 | 5.208 | 4.959 |
a1γ | −9.010 | 0.480 | 1.674 | 6.699 | 6.770 | 7.387 | 7.284 | 7.187 |