Subject: RE : CCL:Synthetic Accessibility

From: [email-masked]
Date: Wed, 27 Dec 1995 09:49:32 +0100

Dear Chris,
 
Following your message of 30-NOV-1995 on the CCL server I answered you that I
had some reference taht could be of interest to you and other CCLer's.
In fact I have references corresponding to Reaction database classifications,
Reaction database searching systems, retrosynthetic pathway analysis and
computer assisted organic synthesis.
Hereafter are some references for these specific topics but I do not know about
a program that is specifically dedicated to the problem of chemical
feasability.
1.- Retrosynthetic pathway analysis and computer assisted organic synthesis :
I think that it is not worth to recall the LHASA program (Corey) as well as the
CASEA program that is under development at the University of Leeds by Pr. Peter
Johnson's group.
Some references :
"COmpeting concepts in CAOS", A. Dengler et coll.,  Receuil des travaux
chimiques des Pays-Bas,111,262-269, 1992.
"A collection of computer methods for synthesis design and reaction
prediction",
J. Gasteiger et coll.,  Receuil des travaux chimiques des Pays-Bas,111,270-290,
1992
"Computer tools for reaction retrieval and synthesis planning in organic
chemistry",  Receuil des travaux chimiques des Pays-Bas, 111/6, june 1992,
239-246.
"SOPHIA, a knowledge base-guided reaction prediction system. Utilization of
knowledge base derived from reaction database", J. Chem, Inf. Comput. 1995, 35,
34-44.
"CONAN(CONnectivity ANalysis) : A simple approach in the field of
computer-aided organic synthesis. Example of the taxane framework." R. Barone
et coll., J. Chem, Inf. Comput. 1995,35,467-471.
"Generalization and representation of synthesis pathways in the COSYMA system"
G. Kaufmann et coll.  Receuil des travaux chimiques des Pays-Bas,111/6,June
1992, 317-322.
"Computer-executed synthesis planning, a progress report"  Receuil des travaux
chimiques des Pays-Bas,111/6,June 1992,291-296.
"Context description in Synthesis Planning",J. Chem, Inf. Comput.
1994,34,117-119.
"A preliminary appraisal of selected problems in computer-assisted organic
synthesis",Receuil des travaux chimiques des Pays-Bas,111/6,June 1992,255-261.
 
2.- Reaction database searching systems :
Some netters spoke also about SYNLIB. Hereafter a reference:
"SYNTHESIS LIBRARY, an expert systgem for chemical-reaction knowledge-base
management", D.F. Chodosh et coll., Receuil des travaux chimiques des Pays-Bas,
111/6, June 1992, 247-254.
"Similarity concepts for the planning of organic reaction and syntheses"
J. Gasteiger et coll., J. Chem, Inf. Comput. 1992,32,700-712.
 
3.- Reaction database classifications :
MDL have developped classification methods for reaction databases in
collaboration with some germanic information system company (I do not remember
the name).
"HORACE: An automatic system for the hierarchical classification of chemical
reactions" Gasteiger et coll., J. Chem, Inf. Comput. 1994, 34,74-90.
 
Clearly there are programs or procedures to be developped for adressing
chemical feasability and one of the solution may the exploitation of reaction
databases and the other being CAOS. A combination of the two may be even
better.
 
Hope this helps
 
Dr. Claude LUTTMANN                     *
Rhone-Poulenc RORER  - CRVA        *  Tel: +France-1-45-73-78-30
B.P. 14       13, quai Jules Guesde     *  Fax: +France-1-45-73-80-14
94403 Vitry-sur-Seine Cedex  France  *  Email: [email-masked]