From owner-chemistry:~at~:ccl.net Mon Mar 27 09:13:00 2006
From: "Jerome Pansanel j.pansanel]|[pansanel.net" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL: Free software for drug design? ..and flexibility descriptors
Message-Id: <-31337-060327090920-16251-Sb8bIi8DConmtoF9iFW6cQ||server.ccl.net>
X-Original-From: Jerome Pansanel <j.pansanel#%#pansanel.net>
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Date: Mon, 27 Mar 2006 15:13:52 +0200
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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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