Subject: properties of ligand-protein binding

From: Csaba Hetenyi <[email-masked]>
Date: Thu, 4 Jul 2002 13:49:38 +0100 (GMT+0100)

Dear CCLers,

Could you recommend free programs for the calculations of the follwing
properties:

-the fraction of the ligand volume buried inside the binding pocket,
-the size of lipophilic cavities along the protein-ligand interface,
-the solvent-accessible surface (SAS) of nonpolar parts of the
ligand, and
-the number of close contacts between non-hydrogen-bonded polar atoms of
the ligand and the protein?

Any contribution is appreciated. Programs will be summarized.
Best wishes,
Csaba

_______________________________________
Csaba Hetenyi, M.Sc., Ph.D.
University of Szeged
Dept. of Medical Chemistry 
Addr.:H-6720 Szeged, Dom ter 8, Hungary
Tel.: +36-62545147 or: +36-62545136
Fax.: +36-62545971