Subject: CCL:dock5, phdock and chemgrid

From: "Carsten Detering" <detering-.at.-u.washington.edu>
Date: Wed, 21 May 2003 21:29:21 +0200

Hi all,

I wonder if anyone of you has successfully used the chemgrid feature in
Dock5? I tried to use it, but I get an error like

fmt: read unexpected character
apparent state: internal I/O
last format: (10X,F8.2,5X,F8.2,5X,F5.3)
lately reading sequential formatted internal IO
Aborted

I created an INCHEM file as described in the README file, and made sure that
the ';' are in the correct place. Anybody got an idea what could be the
problem here??

My second question is, if anybody used the phDock feature in Dock. THis is
mentioned several papers (Pharmacophore-based Molecular Docking to account
for Ligand Flexibility, Proteins, 51 (2003) 172-188, among others), and is
implemented in Dock4, but it is not mentioned in the manual. Could anybody
tell me how to invoke it?

I will report all helpful answers.

Thanks a lot in advance,

Carsten

-------------------------------------
Carsten Detering
University of Washington
Department of Chemistry
Seattle, WA 98195