From chemistry-request-!at!-server.ccl.net Wed Feb 20 04:05:58 2002 Received: from uni-freiburg.de ([132.230.2.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1K95v518000 for ; Wed, 20 Feb 2002 04:05:57 -0500 Received: from [132.230.171.109] (account oliver.hucke \\at// physchem.uni-freiburg.de HELO physchem.uni-freiburg.de) by uni-freiburg.de (CommuniGate Pro SMTP 3.4.7) with ESMTP-TLS id 5045293 for chemistry#* at *#ccl.net; Wed, 20 Feb 2002 10:05:36 +0100 Message-ID: <3C73681C.6CC8F5EE _-at-_)physchem.uni-freiburg.de> Date: Wed, 20 Feb 2002 10:10:52 +0100 From: Oliver Hucke X-Mailer: Mozilla 4.79 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry&$at$&ccl.net Subject: QXP program for drug design Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL'ers, we are interested in methods for ligand docking calculations and structure based drug design in general. We have used mainly the ligand docking program FlexX so far, but we would like to be able to treat the binding site as conformationally flexible - FlexX uses a rigid binding pocket. Somebody pointed us to the package QXP, but there is only very few information about it on the internet. Therefore, we would like to ask you for some information about QXP. Do you have any experience with QXP, especially with its ability to perform ligand docking calculations with flexible protein binding site and with the accuracy of predicted binding free energies? Could you point us to some papers describing QXP applications or other sources of information about the program? Thank you very much in advance, Oliver -- ____________________________________________________________________________ Oliver Hucke Inst. fuer Physikalische Chemie II Universitaet Freiburg Albertstr. 23a D-79104 Freiburg Tel. : +49-761-203-5130 (/-6179) Fax. : +49-761-203-6189 email: Oliver.Hucke;at;physchem.uni-freiburg.de ____________________________________________________________________________