[Zinc-fans] ZINC molecular descriptors

[John J. Irwin]

Hi Floris

What do you mean by "chemically but not necessarily structurally" 
related to the initial hit? This sounds like (Q)SAR, and there is a vast 
literature about it. Whereas it would be nice to have ZINC be everything 
to everyone, we currently have to prioritize. Calculating (or 
pre-calculating) large numbers of statistics to support QSAR is not what 
we see as our mission, which is instead to deliver commercially 
available molecules in biologically-relevant, ready-to-dock formats, to 
short the hypothesis-test cycle in novel hit discovery.

Good luck!

John
johnirwin.docking.org


Floris Buelens wrote:
> Hi, I've been doing virtual screening using ZINC and Dock6 and am wondering about how to explore chemical space close to screening hits (virtual or otherwise) within the ZINC library. I'd like to be able to approach this by multivariate statistical analysis - if a broad range of molecular descriptors were available, it would be possible to home in on the properties relevant to activity and explore compounds that are chemically but not necessarily structurally related to the initial hit. 
> Has anybody applied an approach like this? Are there any descriptors available for the library beyond the public ones (molecular weifght, logP, H-bond donors / acceptors etc)?
>
> Thanks!
>
> Floris Buelens
> School of Crystallography, Birkbeck College
>
>
>
>
> 		
> ___________________________________________________________ 
> Now you can scan emails quickly with a reading pane. Get the new Yahoo! Mail. http://uk.docs.yahoo.com/nowyoucan.html
> _______________________________________________
> Zinc-fans mailing list
> Zinc-fans at docking.org
> http://blur.compbio.ucsf.edu/mailman/listinfo/zinc-fans
>