Subject: PROGRAM FOR SYNTHETIC ROUTES

From: "E. Lewars" <[email-masked]>
Date: Wed, 16 Jul 1997 11:12:40 -0400 (EDT)

Hello, regarding the question:

>                 14-JUL-1997 19:23:06.01
>From:  IN%"[email-masked]"
>To:     IN%"[email-masked]"
>CC:     IN%"[email-masked]"
>Subj:   CCL:Reaction Pathway Program
>
>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 |
> +-------------------------------------------------------------------------+
----------------
  I don't know of of a program that would give all the "paper paths" to a
given molecule, but there are organic synthesis programs that will give
_reasonable_ routes to a target molecule, some of them routes that a human
might well overlook.  A simple such program, Syntree, is (was?) available from
the ACS for ca. $200; a much more elaborate program, LHASA, is available from
Harvard.  Work on programs like these was initiated in the 1960's by E. J.
Corey (Nobel Prize 1990) and coworkers.

  E. Lewars
=====================