Re: CCL:Reaction Pathway Program

["Wolf-Dietrich Ihlenfeldt" <wdi(-(at)-)eros.ccc.uni-erlangen.de>]

 , 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
 ---
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