CCL: Free software for drug design? ..and flexibility descriptors



 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