Subject: Re: CCL:Reaction Pathway Program

From: "Douglas A. Smith Ph.D." <[email-masked]>
Date: Mon, 14 Jul 1997 22:12:26 -0400

Joe:

I am not familiar with any program that will suggest ALL reaction
pathways... there are just way too many possibilities, which is why we
still have synthetic organic chemists.  

You are probably familiar with Bill Jorgensen's CAMEO program (I hope I
have the name correct), which can suggest 'reasonable' synthetic routes to
various types of compounds and functionality.  There is also a commercial
program (not that Bill doesn't sell his programs, ;)) called SYNTREE (I
believe).  There were some papers about this at either the last ACS
National meeting in San Francisco or at the Midland, MI, ACS Regional
meeting in May.  I can look for more information if you wish, but I am at
home and just finishing up a vacation while I write this.

Regardless, both of these programs use a combination (I believe) of data
bases and "expert" algorithms to select likely reactions.  I don't know of
anything that will give you all possible routes, except perhaps an
aggressive undergraduate who has just finished his/her organic final exam.

There was also SYNLIB that came from the late Dan Chodosh... I don't know
if anyone picked up that program so I can't tell you if it still exists.
This was purely data base based and matched based on user-defined
descriptors, if I remember correctly from my postdoc days.  MDL REACCS and
CAS's reaction data base are two others that come to mind.

I would also love to hear from anyone else about similar programs.  Please
post to CCL rather than just to Joe.

Doug Smith

At 04:43 PM 7/14/97 -0500, you wrote:
>Dear CCL Member:
>
>Do you know of any (engineering, chemistry, biological, etc) program that
>given a compound would suggest any and all reaction pathways toward that
>compound (no matter how outlandish from a thermodyanmic standpoint)?
>
>For example, given tolune, the program would suggest:
>
> 1) benzene + methane -> toluene
> 2) methylcyclohexane -> toluene + H2
> 3) methane + heat/pressure -> toluene + H2
> 4) ETC.
>
>Perhaps this is really a database that is part of a program.  Any leads
>would be gratefully appreciated!  Thanks.
>
>-- 
>
>:Joe
> [email-masked]
> (630) 961-7878  <SOCON 231 7878>
>
> +-------------------------------------------------------------------------+
> | There are two kinds of people, those who finish what they start and ... |
> |                                                          - Robert Byrne |
> +-------------------------------------------------------------------------+
>
>-------This is added Automatically by the Software--------
>-- Original Sender Envelope Address: [email-masked]
>-- Original Sender From: Address: [email-masked]
>[email-masked]: Everybody | [email-masked]: Coordinator
>[email-masked]: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73
>Anon. ftp: www.ccl.net   | [email-masked] -- archive search
>             Web: http://www.ccl.net/chemistry.html 
>
>
>
--
Dr. Douglas A. Smith, President and CEO     |  voice: (814) 255-7859
The DASGroup, Inc.                          |    fax: (814) 255-3517
1732 Lyter Drive, 2nd Floor                 |  email: [email-masked]
Johnstown, PA 15905                         |    WWW: http://www.dasgroup.com

Contract R&D specialists in modeling, simulation, synthesis and risk
assessment for chemistry, materials science, and biotechnology.