Re: [O3A] open 3d qsar contours

[Paolo T. <pao...@un...>]

Dear John,

when you create a 3D-QSAR model you want to use pIC50 values as 
dependent variable (-log10 IC50). Greater pIC50 values indicate greater 
activities.

Kind regards,
Paolo

On 02/07/2016 20:53, John Paul Kowalski wrote:
> 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
>
>
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