Subject: Re: CCL:Reaction Pathway Program

From: "Wolf-Dietrich Ihlenfeldt" <[email-masked]>
Date: Tue, 15 Jul 1997 14:18:25 -0600

, Joe Golab 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.

Programs which perform exhaustive bond reordering for
reaction prediction or synthesis planning, or
assemble reaction networks between speicified endpoints, can do this.
Typically, these programs employ additional constraints to prevent
entering the outlandish domains, but these checks can
be disabled :-), and thus all reaction pathways generated.  Be
warned: You quickly generate truly enourmous numbers of
pathways. Example programs which could work
in this mode are EROS5 (Gasteiger) and IGOR/RAIN (Ugi).
For literature references and an overview, see Angewandte Chemie, Int. Ed.
1995, 34, 2613-2633.

-- 
Dr. Wolf-D. Ihlenfeldt
Computer Chemistry Center, University of Erlangen-Nuernberg
Naegelsbachstrasse 25, D-91052 Erlangen (Germany)
Tel (+49)-(0)9131-85-6579  Fax (+49)-(0)9131-85-6566
---
The three proven methods for ultimate success and fame:
1) Nakanu nara koroshite shimae hototogisu
2) Nakanu nara nakasete miseyou hototogisu
3) Nakanu nara naku made matou hototogisu