Subject: Docking ligands

From: "Hr Dr. S. Shapiro" <[email-masked]>
Date: Mon, 26 Feb 1996 10:36:30 +0100 (MET)

Dear Colleagues;

     I have recently used a DOS version of the programme GERM [see J. Med.
Chem. 37: 2527 ('94)] to generate atomistic minireceptor models of the site
of interaction of my compounds of interest.  Can anyone recommend software
compatible with MS-DOS/Windows or Linux which would enable me to generate a
picture of the "optimal" way that one of my molecules might dock into an
atomistic minireceptor model?  Both my molecules and the minireceptor models
are in Sybyl .mol2 format (DOS extension ".mol"), but I should be able to
change the format, e.g., using a structural format interconversion programme.
I would especially appreciate hearing from people who might have had experi-
ence accomplishing such "dockings" using either PCModel, HyperChem, or DGEOM/
DGEOM95.

     Thanks in advance to all responders.

Sincerely,

(Dr.) S. Shapiro
Zuerich
[email-masked]