[rDock-list-def] Which score should I use to get the best pose per ligand?

[Jose M. G. <jos...@un...>]

Hi,

I am scratching my head about when I should use rather SCORE or 
SCORE.INTER to get the best poses per ligand...

In the ROC curve tutorial (1), the SCORE is used to sort the poses and 
get the best pose per ligand whereas SCORE.INTER is used to plot the ROC 
curve.
In the HTVS tutorial (2), only SCORE.INTER is used to determine the best 
ligands at each step.
In this thread (3) , Sergio explains how to get the top unique ligands 
with both scores.

Is SCORE.INTER enough to determine the best poses per ligand? In what 
case is it better to use SCORE rather than SCORE.INTER?

 From what I understood by reading the reference guide, SCORE.INTER is 
the weigthed sum of intermolecular interections and so represents the 
protein-ligand interactions, whereas SCORE represents the sum of all 
other scores (total score)...

Thank you for your answer!

Jose Manuel

REFERENCES:
(1) http://rdock.sourceforge.net/how-to-calculate-roc-curves/
(2) http://rdock.sourceforge.net/multistep-protocol-for-htvs/
(3) http://sourceforge.net/p/rdock/mailman/message/32567916/