From owner-chemistry*- at -*ccl.net Tue Sep  8 11:00:01 2009
From: "Aniko Simon aniko===simbiosys.ca" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: Compound retrosynthesis
Message-Id: <-40194-090908104843-11625-iA0gUcbe9Ggzkc2J7w6ojg*server.ccl.net>
X-Original-From: "Aniko  Simon" <aniko_-_simbiosys.ca>
Date: Tue, 8 Sep 2009 10:48:40 -0400


Sent to CCL by: "Aniko  Simon" [aniko%x%simbiosys.ca]
Dear All,

In addition to the URL that Andras mentioned below, I would like to
highlight the publication page for ARChem:
http://www.simbiosys.ca/archem/archem_publications.html
The paper describing ARChem contains an elaborate overview of the field and
may lead you to other relevant tools:

   J Law et.al: Route Designer: A Retrosynthetic Analysis Tool Utilizing
   Automated Retrosynthetic Rule Generation
   J Chem Inf Model. 2009 Mar;49(3):593-602.
   DOI: 10.1021/ci800228y
   http://pubs.acs.org/doi/abs/10.1021/ci800228y

Some of our earlier- yet still popular- work in this domain is:
CAESA for estimation of synthetic accessibility:
http://www.simbiosys.ca/caesa/index.html

Finally, the following article was one of the top 10 most accessed articles
in J. Med Chem. in 2007. The theory in this paper has been implemented in
Topoplex, a new tool which has been released very recently.

   K. Boda and A. P. Johnson:
   Molecular Complexity Analysis of de Novo Designed Ligands
   J. Med. Chem., 2006, 49 (20), pp 5869 - 5879
   DOI: 10.1021/jm050054p
   http://pubs.acs.org/doi/abs/10.1021/jm050054p

Hope this helps you find what you are looking for.
best,
Aniko




On September 8, 2009, andras.borosy%x%givaudan.com wrote:
> Dear Bryan,
>
> It is not free, but pretty good:
>
> http://www.simbiosys.ca/archem/index.html
>
> Regards,
>
> Andras
>
>
>
>
> "Bryan Bishop kanzure%x%gmail.com" <owner-chemistry|a|ccl.net>
> Sent by: owner-chemistry+andras.borosy==givaudan.com|a|ccl.net
> 08.09.2009 02:31
> Please respond to
> "CCL Subscribers" <chemistry|a|ccl.net>
>
>
> To
> "Borosy, Andras " <andras.borosy|a|givaudan.com>
> cc
>
> Subject
> CCL: Compound retrosynthesis
>
>
> Sent to CCL by: Bryan Bishop [kanzure[*]gmail.com]
> On Mon, Sep 7, 2009 at 4:10 PM, Werner K werner.schroedinger[*]gmail.com
>
> wrote:
> > given a certain compound, for instance caffeina, I am looking for a
>
> software that can estimate the difficulty of its synthesis and if possible
> the different synthetic routes, from commercial molecules.
>
> In my spare time I am working on a free and open source retrosynthesis
> reaction planner. However, I do not have enough time or experience to
> complete it on my own. I would welcome anyone who wants to help out
> and check out progress to contact me off-list or by phone.
>
> Thanks,
>
> - Bryan
> http://heybryan.org/
> 1 512 203