ADL: order of results from AutoDock Vina and positive scores

David M. Toth david.toth at centre.edu
Tue Aug 12 06:28:23 PDT 2014


Hi everybody.  When I run AutoDock Vina, I have always observed that the order of the results have been from the most negative values (best) to the least negative values (closer to 0).  Does anybody know if that's a coincidence or if they are actually sorted by Vina and something that I can count on?

Also, rarely, the "best" result for some compounds has been a positive number.  Is that an error, or does it simply mean that the compound that results in that kind of score has no hope of binding to the protein in the binding site I specified?

Thanks!

Dave


David Toth
Assistant Professor of Computer Science
Centre College
david.toth at centre.edu
1-859-238-5404





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