[Zinc-fans] Indiscriminate Binders?

[John J. Irwin]

Hi Andy

Thanks for your email. We generally consider promiscuous binders
(aggregators) to be trouble, so we prefer to filter them out of our
libraries and our docking hit lists.

I think more useful for the purposes you state - decoys - would be to
use DUD - our directory of useful decoys, on the web at
http://dud.docking.org and described in our J Med Chem paper last year:
Huang N, Shoichet BK* and Irwin JJ*, "Benchmarking Sets for Molecular
Docking", J. Med. Chem, 2006, 49(23), 6789-6801 (DOI
<http://dx.doi.org/10.1021/jm0608356>).

I hope you find this helpful.

Best wishes,

John


Andrew Fant wrote:
> I know that this is kind of the opposite of what virtual screening types
> normally look for, but has anyone ever generated a subset of zinc compounds that
> are promiscuous binders?  I have a small project going involving binding site
> prediction, and I could really use a set of likely false positives that would
> still look lead-like.  If anyone has any suggestions, I would be most grateful.
>
> Thanks,
> 	Andy
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