From owner-chemistry@ccl.net Mon Mar 27 08:31:00 2006
From: "riaz uddin riaasuddin.---.yahoo.com" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL: Free software for drug design? ..and flexibility descriptors
Message-Id: <-31336-060327070753-9890-Jfy4fiweqo+jfho+dqgbsw---server.ccl.net>
X-Original-From: riaz uddin <riaasuddin ~ yahoo.com>
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Date: Mon, 27 Mar 2006 03:07:34 -0800 (PST)
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Sent to CCL by: riaz uddin [riaasuddin[*]yahoo.com]
Dear
There is a free software for alignment free
3D-QSAR,,..  called as "SOMFA"... free available
through OXFORD university site.......
ThanX & Bye
REAZ UDDIN

--- "Marc Baaden baaden],[smplinux.de"
<owner-chemistry:_:ccl.net> wrote:

> 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
> 
> 
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