CCL: question about software for synthetic accessibility evaluation and design of synthetic routes

 Sent to CCL by: "lloyd riggs" [lloyd.riggs_-_gmx.ch]
 Dear All
 I spent a good month trying to track down retrosynth software.  Theres two sites
 with CAOS available, however a chemsketch type additional software, and a
 library are needed.  Other than that the only other free version is RDkit in
 general, which has all the code to do it.  Both require piecing together things
 and some minimal scripting.  In addition a library is needed, although you can
 find some for free and piece them together, I believe the library itself is for
 sale from sources such as sigma for around 310 $US, with a few million annotated
 reactions in smiles type format, so basically, it would be hard to beat this
 later with freeware.
 Still I occasionally see folks attempting to gather support for a free annotated
 smiles or the similes like systems which I would be for.  Essentially there just
 a spread sheet like file (the libraries) with smiles a+b=c or a+b+c=d+f, a
 reaction type, rxn methods, references (which may be of importance for patenting
 synthetic routs that work), and possibly an image file for the a , b or , c ,
 etc...while the software is really just a pattern search, which I guess works
 better if the smiles portion of the search pattern can be broken down into
 fragments (ie the AI aspect).
 if your starting a company though I would just forgo this and pay the 300$ for
 the software and 310$ for a library, although some of these packages charge in
 the thousands, so you should see if they meet your needs first.  If you have a
 month, id just write one yourself and buy the library, although even that one
 might be able to track down for free.
 Hope that helps.
 Sincerely,
 Stephan Watkins
 -------- Original-Nachricht --------
 > Datum: Thu, 4 Oct 2012 11:23:09 -0500
 > Von: "Victor Rosas Garcia rosas.victor,,gmail.com"
 <owner-chemistry=-=ccl.net>
 > An: "Watkins, Steve " <lloyd.riggs=-=gmx.ch>
 > Betreff: CCL: question about software for synthetic accessibility
 evaluation and design of synthetic routes
 > Dear Andrew,
 >
 > just found this:
 >
 > Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated
 > Retrosynthetic Rule Generation
 > James Law, Zsolt Zsoldos, Aniko Simon, Darryl Reid, Yang Liu, Sing Yoong
 > Khew, A. Peter Johnson, Sarah Major, Robert A. Wade, and Howard Y. Ando
 > J. Chem. Inf. Model., 2009, 49 (3), 593-602â DOI: 10.1021/ci800228y
 >
 > it might be of interest
 >
 > Victor
 >
 > 2012/10/3 Andrew Voronkov drugdesign~~yandex.ru
 > <owner-chemistry[-]ccl.net>
 >
 > > Dear Wolf, THERESA is unforunately is discontinued by Molecular
 Networks
 > > and they don't say by which reason and don't want to provide it.
 > > Do you know if there are any other analogs of it?
 > > I don't know what is the reason to discontinue such interesting and
 > useful
 > > program. Even if it is not accurate this can be always checked by
 > organic
 > > chemist and anyway...almost all software programs are provided without
 > any
 > > warrant. So if anyone else knows similar programs, or has old version
 of
 > > Theresa, please let me know.
 > > They have now software, called Sylvia, which also looks very
 interesting
 > > and I want to evaluate it, but it doesn't suggest synthetic routes
 > > unfortunately.
 > >
 > > Best regards,
 > > Andrew
 > >
 > > 12.09.2012, 00:47, "Wolf Ihlenfeldt wdi|*|xemistry.com" <
 > > owner-chemistry[-]ccl.net>:
 > >
 > >
 > > THERESA, by Molecular Networks (www.mol-net.de)
 > >
 > >
 > > On Tue, Sep 11, 2012 at 9:03 AM, Andrew Voronkov
 > drugdesign.~!~.yandex.ru
 > > <owner-chemistry~!~ccl.net> wrote:
 > >
 > >
 > > Sent to CCL by: Andrew Voronkov [drugdesign**yandex.ru]
 > > Dear CCL users,
 > > can you please, recommend some software, which is able to evaluate
 > > synthetic accessibility of  specified newly designed molecules and
 which
 > is
 > > able to suggest synthesis routes for those, which are synthesizable?
 > >
 > >
 > > Best regards,
 > > Andrew> > E-mail to subscribers: CHEMISTRY~!~ccl.net or use:>
 > > E-mail to administrators: CHEMISTRY-REQUEST~!~ccl.net or use>
 > >
 > >
 > >
 > > --
 > > Wolf-D. Ihlenfeldt -  Xemistry GmbH - wdi~!~xemistry.com
 > > Phone: +49 6174 201455 - Fax +49 6174 209665
 > > ---
 > > xemistry gmbh â GeschÃftsfÃhrer/Managing Director: Dr.
 W. D.
 > Ihlenfeldt
 > > Address: Hainholzweg 11, D-61462 KÃnigstein, Germany
 > > HR KÃnigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719
 > >
 > >