[Zinc-fans] NCI diversity set II

Ben Keshet keshet1 at umbc.edu
Fri Jan 8 07:58:35 PST 2010


Hi ZINC fans,

I am a new ZINC user and new to virtual screening.  I have some 
confusion about the subset NCI Diversity II (#323) 
(http://zinc.docking.org/vendor0/ncidiv/index.html).  It has 1880 
molecules in the Single representation (pH 7), however the set has only 
1364 according to the NCI website 
(http://dtp.nci.nih.gov/branches/dscb/div2_explanation.html).  I found 
that some molecules appear twice or more among the 1880, for example 
ZINC18057104, with three different atomic partial charges. 

Can somebody please clarify to me - are the extra 516 structures in the 
subset on ZINC repeats with different partial charges?  Why are there 
multiple partial charges options for the same molecules at a single pH?

Thanks a lot,
Ben



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