[Zinc-fans] ZINC molecular descriptors

[Floris Buelens]

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




		
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