ADL: ligand database

Oleg Trott trott at scripps.edu
Thu Apr 16 15:54:14 PDT 2009


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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