Subject: How good is CHARMM for ligand design?

From: <[email-masked]>
Date: Thu, 13 Mar 97 22:00:15 -0500

Dear netters:

I'll preface this question by stating that I know next to nothing
about the field of computer-assisted ligand design, hence what follows
will probably strike those with more experience as incredibly naive.

The other day I attended a talk in which a couple of algorithms for
the computer-assisted design of protein ligands were presented.  The
talk was very interesting, but I was surprised by the speaker's
implicit standard for the algorithms' success being their ability to
quickly find ligands with low Kd according to CHARMM (and the further
implication that this was adequately representative of what should be
expected experimentally); there was practically no mention of
performance against experimental data.  I was left wondering whether
CHARMM is much better at predicting (small) ligand binding properties
than I knew.  Does anyone know of a recent critical review of CHARMM's
success at discriminating good from bad protein ligands?

Thanks in advance,

GB
[email-masked]