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



 Sent to CCL by: Jerome Pansanel [j.pansanel_._pansanel.net]
 Dear Marc,
 Many free programs are listed on these websites:
 - http://www.alchem.org/list.php3
 - http://www.redbrick.dcu.ie/~noel/linux4chemistry/
 The both websites have been recently updated.
 Best regards,
 Jerome Pansanel
 Le Lundi 27 Mars 2006 12:19, Marc Baaden baaden],[smplinux.de a écrit :
 > 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
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