[Dock-fans] more valences per nitrogen than they should be?

John J. Irwin jji at cgl.ucsf.edu
Thu Sep 13 16:18:50 PDT 2007


Hi -

Thanks for your email. We know there are some "broken" molecules in
ZINC. If you send me the list of molecules you found (to jji at
cgl.ucsf.edu) I will see what I can do to put it right.

John


Scott Brozell wrote:
> Hi,
>
> I am cc-ing Zinc-fans
> http://blur.compbio.ucsf.edu/mailman/listinfo/zinc-fans
>
> Scott
>
> On Tue, 11 Sep 2007 burgosgu at ualberta.ca wrote:
>
>   
>> I'm just abour running a virtual screening and I just noticed that
>> most of the compounds I downloaded from the zinc database have 4
>> valences for nitrogen instead of 3, e.g. a nitrogen is bound to two
>> carbons and two hydrogens. Is this correct? I'm afraid that this
>> affect my dockings.
>>     
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