From MAILER-DAEMON@www.ccl.net Tue Jul 15 09:07:23 1997 Received: from schiele for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA29090; Tue, 15 Jul 1997 08:18:03 -0400 (EDT) Received: by schiele (950911.SGI.8.6.12.PATCH825/940406.SGI.AUTO) id OAA09612; Tue, 15 Jul 1997 14:18:28 +0200 From: "Wolf-Dietrich Ihlenfeldt" Message-Id: <9707151418.ZM9610@eros.ccc.uni-erlangen.de> Date: Tue, 15 Jul 1997 14:18:25 -0600 In-Reply-To: Ascanio DiPippo "CCL:Reaction Pathway Program" (Jul 14, 20:15) References: Reply-To: wdi@eros.ccc.uni-erlangen.de X-Phones: +49-9131-85-6579 X-Fax: +49-9131-85-6566 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: Ascanio DiPippo Subject: Re: CCL:Reaction Pathway Program Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit , 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