From dsmith@CTCnet.Net Mon Jul 14 23:07:20 1997 Received: from home.CTCnet.Net for dsmith@CTCnet.Net by www.ccl.net (8.8.3/950822.1) id WAA26801; Mon, 14 Jul 1997 22:11:19 -0400 (EDT) Received: from fock by home.CTCnet.Net (SMI-8.6/SMI-SVR4) id WAA14867; Mon, 14 Jul 1997 22:04:15 -0400 Message-Id: <3.0.1.32.19970714221226.009b8fc0@pop.dasgroup.com> X-Sender: dsmith@pop.dasgroup.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Mon, 14 Jul 1997 22:12:26 -0400 To: jtgolab@amoco.com (Joe Golab) From: "Douglas A. Smith Ph.D." Subject: Re: CCL:Reaction Pathway Program Cc: CHEMISTRY@www.ccl.net In-Reply-To: <199707142145.AA14645@interlock.amoco.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" 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 > jtgolab@amoco.com > (630) 961-7878 > > +-------------------------------------------------------------------------+ > | 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: jtgolab@amoco.com >-- Original Sender From: Address: jtgolab@amoco.com >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- 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: dsmith@dasgroup.com 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.