Re: CCL:Reaction Pathway Program

 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[ AT ]amoco.com
 > (630) 961-7878  <SOCON 231 7878>
 >
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