From owner-chemistry@ccl.net Mon Mar 27 06:24:00 2006 From: "Michel Petitjean ptitjean_-_itodys.jussieu.fr" To: CCL Subject: CCL: Free software for drug design? ..and flexibility descriptors Message-Id: <-31333-060327061626-12402-Fjz65oWU2/Tg9JAo7PKtaQ]^[server.ccl.net> X-Original-From: Michel Petitjean Date: Mon, 27 Mar 2006 13:15:51 +0200 (MEST) Sent to CCL by: Michel Petitjean [ptitjean . itodys.jussieu.fr] To: chemistry+*+ccl.net Subject: CCL: Re: Free software for drug design? ..and flexibility descriptors Dear Marc, Although not all in the fields you enumerate, there are some free programmes on my web page: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html About descriptors, I would say that graph-theoretic descriptors (improperly called 2D decriptors) are insensitive to geometric changes. Best regards, Michel Petitjean, Email: petitjean+*+itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean+*+ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html .......................................................................... 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|a|smplinux.de - http://www.baaden.ibpc.fr > FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217