ADL: ligand database

mswingle at jaguar1.usouthal.edu mswingle at jaguar1.usouthal.edu
Thu Apr 16 16:46:21 PDT 2009


Oleg,

I believe it's only the plated sets (25 X 96-well plates) that have been discontinued. It 
should still be possible to obtain small quantities of individual compounds in that set for 
testing after rank-ordering the set by VLS.


Regards,

Mark

----- Original Message -----
From: Oleg Trott <trott at scripps.edu>
Date: Thursday, April 16, 2009 5:56 pm
Subject: Re: ADL: ligand database
To: autodock at scripps.edu


> On Thu, Apr 16, 2009 at 12:06 PM, Mark Swingle
> <mswingle at jaguar1.usouthal.edu> wrote:
> >
> > http://autodock.scripps.edu/local_files/screening/NCI-Diversity-AutoDock-0.1.tar.gz
> >
> 
> Mark,
> 
> Note that NCI doesn't ship those any more:
> http://dtp.nci.nih.gov/branches/dscb/diversity_explanation.html
> 
> Wenjing,
> 
> I can send you version 2 that I got from Daniel Zaharevitz of NCI, for
> which I generated enantiomers where apparently appropriate, and which
> I then converted to PDBQT.
> No one has done much QA on them, so if you want them, you'll need to
> be willing to spot-check the quality of the structures, consistency of
> the numbering, etc. and report your findings.
> 
> Oleg
> -- 
> Oleg Trott, Ph.D. (Columbia University)
> 
> http://olegtrott.com
> ________________________________________________
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