Subject: RE: Predictionj of chemical reactivity

From: "Shobe, Dave" <[email-masked]>
Date: Wed, 05 Dec 2001 16:44:43 -0500

Just by coincincidence I got this notice from CambridgeSoft today:

    ------------------------
3.  Cameo Comes to Windows
    ------------------------
 
One of the most useful applications of artificial intelligence to organic
chemistry is to design syntheses of big and hairy molecules. Perhaps the
next most useful is to identify and rectify the weak steps in a proposed
scheme before any reagents are committed to flasks. To this end, the CAMEO
program is used by a variety of chemical and pharmaceutical companies to
shed light on their syntheses. Given starting materials and reaction
conditions, CAMEO predicts the various reaction products, accompanied by
comments explaining factors affecting their yield. Hitherto it has been
available on VAX/VMS, Unix (Sun, SGI and AIX), and the Macintosh.
CambridgeSoft is now porting the application to Windows using Excel as part
of the front (i.e. display) end.
Read more about this exciting product development at:
http://chemnews.cambridgesoft.com/art.cfm?S=160
or email [email-masked] for more information

---

From: "Shobe, Dave" <[email-masked]>
Date: Wed, 05 Dec 2001 13:31:26 -0500

I remember a program called Cameo (WL Jorgensen et al) that predicted the
products of a reaction mixture.  I think it used rho-and-sigma-type
substituent effects for calculation of reaction rates and equilibria rather
than any quantum calculations.  There is still a home page for Cameo at
http://zarbi.chem.yale.edu/products/cameo/ if you're interested.  

I don't know what's been written since then (and probably I only know about
Cameo because I used to know some of the people that worked on the project).

--David Shobe
Süd-Chemie Inc.
phone (502) 634-7409
fax     (502) 634-7724
email  [email-masked]

Don't bother flaming me: I'm behind a firewall.

-----Original Message-----
From: [email-masked] [mailto:[email-masked]]
Sent: Monday, December 03, 2001 3:39 PM
To: [email-masked]
Subject: CCL:Predictionj of chemical reactivity

All,

I have a colleague who needs software forpredicting the probability of a
aqueous
chemical reaction occurring between a variety of reactive chemicals at
around
pH7.  Specificly,
   1)nucleophilic substitiution of halogenated compounds
   2) Schiff base formaiton
   3) addition-elimination of acids, esters, amides
   4) nucleophilic adition of aldehydes and ketones
   5) Michael addition of alpha,beta unsaturated compounds
   6) addition by ring cleavage of epoxides
   7) electrophilic substitiution of diazonium salts
I am not up on current synthetic prediction program and would appreciate am
pointers to current software, recommendations, etc.  I will summarize
responsews
to the list

Thanks,  Bill

William D. Laidig
CADMol Group
Corporate Analytical CR-TD
513-627-2857
513-627-1233 (FAX)
[email-masked]

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