Subject: Re: CCL:charges on receptor and docking

From: <[email-masked]>
Date: Fri, 18 Oct 2002 09:55:50 +0200 (CEST)

Hi Carsten,

Gasteiger charges are generally smaller in their values than e.g. Amber
charges. Consequently, you get smaller energies for the electrostatic
non-bonding term and for the calculated dG, as well.
In my oppinion docking energy values should not be directly compared to dG
values obtained from experiments (via Ki determination), even if sometimes
there are very good agreement in the quantity of them.
Docking dGs are rather good for relative comparisons in a set of
complexes/ligands, ligand database screening, etc.
Best wishes,
Csaba