From chemistry-request@www.ccl.net Mon Mar 1 11:20:59 1999 Received: from oc30.uni-paderborn.de (oc30.uni-paderborn.de [131.234.240.90]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA13477 Mon, 1 Mar 1999 11:20:53 -0500 (EST) Received: from localhost (cpilger@localhost) by oc30.uni-paderborn.de (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id RAA23676 for ; Mon, 1 Mar 1999 17:19:20 +0100 (CET) Date: Mon, 1 Mar 1999 17:19:20 +0100 From: Christian Pilger To: chemistry@www.ccl.net Subject: estimation of binding constants Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, I did some docking on an enzyme/ligand complex. Now I have the problem of scoring the results i.e. prediction the binding constants for different enzyme-ligand alignments. I'd like to receive some information on this topic (molecular mechanics vs. quantum mechanics vs. empirical scoring schmemes...). Regards, Christian ----------------------------------------------------------------- Dipl.-Chem. Christian Pilger Uni-GH Paderborn FB 13 - Organische Chemie Warburger Str. 100 D-33098 Paderborn/Germany Tel.: 05251-60279/-602183 Fax : 05251-603245 email: cpilger@oc30.uni-paderborn.de -----------------------------------------------------------------