[O3A] open 3d qsar contours
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From: John P. K. <ko...@uw...> - 2016-07-02 19:53:30
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Hello, another fairly trivial Open 3D QSAR question - I want to make sure I am understanding the wording of this correctly: After importing dependent variable values (IC50 values for example), when the model is being trained, the default setting (correctly) assumes that most 'potent' compounds are ones with lowest IC50 values correct? Or is default where higher dependent variables equate to higher potency? Therefore, when visualizing isocontours, if I set vdw_pos to green (example from your tutorial) then a green contour that equates to "steric bulk positively correlating to biological activity" would mean that steric bulk in this location corresponds to *lower IC50* and hence *more potent compound(s)*? Apologies if this is spelled out elsewhere on website/tutorial and I missed it. -John Kowalski |