Do QikProp results vary for different conformers of the same molecule?
A study in which drug molecule conformers were evaluated with QikProp showed that, in general, there are only modest differences in predicted values among conformers. This is because variations in surface area and dipole moment terms are small, and the algorithms for determining hydrogen bond counts—very important descriptors—are independent of 3D structure. The greatest differences among the predicted values for conformers are in log S, although they rarely cover more than 1 log unit. Differences are always negligible for log BB and PCaco, and differences for log Po/w are small (normally a few tenths of a log unit). Detailed information concerning expected variation can be found in the QikProp User Manual.
