From owner-chemistry@ccl.net Thu Oct 4 14:07:01 2012 From: "Victor Rosas Garcia rosas.victor,,gmail.com" To: CCL Subject: CCL: question about software for synthetic accessibility evaluation and design of synthetic routes Message-Id: <-47718-121004122318-6512-n/neTkqthkc5jxkRZn0YuQ.@.server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=0015174a0e5cc01afe04cb3e2b2a Date: Thu, 4 Oct 2012 11:23:09 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor###gmail.com] --0015174a0e5cc01afe04cb3e2b2a Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable 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), 593-602=95 DOI: 10.1021/ci800228y it might be of interest Victor 2012/10/3 Andrew Voronkov drugdesign~~yandex.ru > 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 usefu= l > program. Even if it is not accurate this can be always checked by organic > chemist and anyway...almost all software programs are provided without an= y > 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 > 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 > > > > -=3D This is automatically added to each message by the mailing script = =3D- > 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 =96 Gesch=E4ftsf=FChrer/Managing Director: Dr. W. D. Ihlenf= eldt > Address: Hainholzweg 11, D-61462 K=F6nigstein, Germany > HR K=F6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 > > --0015174a0e5cc01afe04cb3e2b2a Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Andrew,

just found this:

Route Designer: A Retrosyntheti= c 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), 593-602=95 DOI: 10.1021/ci800228y
it might be of interest

Victor

2= 012/10/3 Andrew Voronkov drugdesign~~yandex.ru= <owner-chemistry]~[ccl.net>
Dear Wolf, THERESA is unforunately is d= iscontinued by Molecular Networks and they don't say by which reason an= d 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 progra= m. 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 interesti= ng and I want to evaluate it, but it doesn't suggest synthetic routes u= nfortunately.
=A0
Best regards,
Andrew
=A0
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 <<= a href=3D"mailto:owner-chemistry~!~ccl.net" target=3D"_blank">owner-chemist= ry~!~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 a= ccessibility of =A0specified newly designed molecules and which is able to = suggest synthesis routes for those, which are synthesizable?


Best regards,
Andrew



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--
Wolf-D. Ihlenfeldt -=A0 Xemistry GmbH - wdi~!~xemistry.com
Phone: +49 6174= 201455 - Fax +49 6174 209665
---
xemistry gmbh = =96 Gesch=E4ftsf=FChrer/Managing Director: Dr. W. D. Ihlenfeldt
Address: Hainholzweg 11, D-61462 K=F6nigstein, Germany
HR K=F6nigstein = B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719=


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