From owner-chemistry -x- at -x- ccl.net Mon Mar 27 05:03:00 2006 From: "Marc Baaden baaden],[smplinux.de" To: CCL Subject: CCL: Free software for drug design? ..and flexibility descriptors Message-Id: <-31332-060327045929-13655-HUxe212LcWIrK3mOVXVbIA||server.ccl.net> X-Original-From: Marc Baaden Content-Type: text/plain; charset=us-ascii Date: Mon, 27 Mar 2006 11:21:47 +0200 Mime-Version: 1.0 Sent to CCL by: Marc Baaden [baaden%x%smplinux.de] Dear All, concerning techniques like molecular dynamics, Monte Carlo or implementations of ab initio approaches there are a number of freely available programs for the academic community. I wonder whether similar 'free' (non-commercial) software exists for drug design? In particular for the following tasks: - virtual screening - pharmacophore modeling - receptor mapping - QSAR and 3D-QSAR - Shape alignments - ComFa-like methods My focus would be more on exploring these approaches then on applying them in a production environment on huge projects. I'd be very grateful for suggestions and comments. One more specific request: what type of molecular or atomic descriptors do exist for conformational flexibility? Thank you very much in advance, Marc Baaden -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:baaden*_*smplinux.de - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217