[Zinc-fans] help!

John Irwin jji at cgl.ucsf.edu
Tue Aug 30 11:08:35 PDT 2005


Hi Wei Wei
 
Thanks for your interest in ZINC. The "1" subset gives you a single
representation of each molecule. The "2" subset gives you multiple
protonation states and tautomers as appropriate.
 
Good luck!
 
John
Live from the ACS
 
John J. Irwin http://johnirwin.compbio.ucsf.edu
<http://johnirwin.compbio.ucsf.edu/> 
Adj. Assistant Professor  http://shoichetlab.compbio.ucsf.edu
<http://shoichetlab.compbio.ucsf.edu/> 
Pharmaceutical Chemistry, UCSF, 1700 4th St, Suite 501D
San Francisco CA 94143-2550 USA; Phone +1 415 514-4127 Fax x4260
(For Express Mail please use 94158 as zip)

Free 3D screening database:  <http://zinc.docking.org/> http://zinc.docking.
org. If you are interested in the structure and function of large molecular
assemblies please see the Erice Crystallography page
<http://crystalerice.org/> http://crystalerice.org. Coming soon:
2007: Engineering of Crystalline Materials Properties
2008: From Molecules to Medicine - Integrating Crystallography (Drug Design)
2009: High Pressure Crystallography
2010: Powder Diffraction
2011: Electron Crystallography
 


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From: zinc-fans-bounces at docking.org [mailto:zinc-fans-bounces at docking.org]
On Behalf Of wei wei
Sent: Tuesday, August 30, 2005 6:38 AM
To: zinc-fans at docking.org
Subject: [Zinc-fans] help!


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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