ADL: promising VS hit criteria

Oleg Trott trott at
Thu Feb 27 15:06:19 PST 2014


When doing VS, people may pick perhaps the top 0.01-0.1% of the results.

Depending on the target and the binding site, my wild guess is that
this selection would put the binding energy cutoff in the -8 to -20
kcal/mol. So -8 kcal/mol is the answer to your question, as I
understood it. That said, -8 kcal/mol may well be totally unpromising
in most cases.

P.S. Please use descriptive subject lines in the future.

On Thu, Feb 27, 2014 at 2:12 PM, Arjun Subramaniam
<arjunsubway at> wrote:
> Hello,
> To all Autodock Users and Oleg:
> Using the current version of Vina, what minimum binding affinity would be
> necessary for a ligand to be considered a viable drug target? I realize
> that this varies, but what would be the *absolute minimum*?
> Also, does anyone know how to use Vina with LigandScout?
> Thanks.
> Arjun
> --
> Do or do not. There is no try - Master Yoda
> ________________________________________________
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Oleg Trott, Ph.D. (Columbia University)

Staff Scientist in the Olson Lab
The Scripps Research Institute

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