[Zinc-fans] help!

John Irwin jji at cgl.ucsf.edu
Tue Aug 30 22:00:16 PDT 2005


Hi Wei Wei
 
To answer your questions:
 
a. Are there more molecules in 2 than 1? There are the same number of unique
molecules, but there are multiple representations of some molecules in 2.
 
b. Is database 2 better than database 1? This depends on what you want to
do. If you are using a method where protonation state and/or tautomeric form
matters, then 2 should be better than 1. If you are using a method where
neither protonation state nor tautomeric form really matter (e.g.
substructure search) then 1 and 2 should be about the same.
 
I hope this helps.
 
John

Hello zinc-fans!
> I am new to zinc database.These days, I just down the Subset
fromhttp://blaster.docking.org/zinc/bysubset.shtml
I t says that "free down1: Single structure per chemical entity 2: Multiple
tautomeric and protonation states per chemical entity" , does mean that
there is more molecules in 2 than in 1, and  is the database of 2 better
than the database of 1?
    thank you very much!
 
                                    dgwei
 
 
 



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