Subject: CCL: Database for virtual screening

From: "Thomas Steinbrecher" <thomas.steinbrecher{at}physchem.uni-freiburg.de>
Date: Thu, 25 Sep 2003 16:49:50 +0200

Dear CCLers,

I am looking for a database of (preferably purchasable)
chemical compounds that allows me to search for molecules
by certain criteria (mol. weigth, number of N-atoms...) and
save the resulting sets in a format suitable for
computational chemistry programs (pdb, mol2..) to perform a
search for potentially active compounds by docking.

Is there a free database I can use?

If not, what are commonly used databases for such a task
and which are recommended?

Thank you in advance for any comments,

Thomas Steinbrecher
Institut f|r physikalische Chemie
Albertstr. 23a
79108 Freiburg