ADL: ligand database

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

On Thu, Apr 16, 2009 at 12:06 PM, Mark Swingle
<mswingle at> wrote:


Note that NCI doesn't ship those any more:


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 Trott, Ph.D. (Columbia University)

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