GRAAL (GénérateuR d’Arômes ALimentaires) is a combinatorial chemistry program. It has been used in the field of aroma compounds but it can be used in all field of chemistry. It generates all possible combinations from a set of starting materials. The  program can be summarized by the following flowchart :

FOR I = 1 TO NBMOL1  (NBMOL1 = number of structures in  file 1)
     load structure I
           FOR J = I to NBMOL2 (NBMOL2 = number of structures in file 2)
               load structure J
                     FOR K= 1 to NBRXN     (NBRXN = number of reactions in the reaction file)
                           search if reaction K is possible between structures I and J,
                           i f yes the program generates the corresponding products  
                     NEXT K
         NEXT J
NEXT I

Some results obtained for the theoretical degradation of thiamine are shown :

Thermal degradation of thiamine generates the follwing structures which are used as starting materials. By combining these structures from known reactions (nucleophilic substitution, nucleophilic addition, elimination, oxidation, etc.) GRAAL generates a first set of structures, which can then be used again as new starting materials, and so on...

More than 3000 structures have been generated. Some basic molecules are shown below :

Paper :

Generation of potentially new flavoring structures from thiamine by a new combinatorial chemistry program.
R. M. Barone, M. C. Chanon, G. A. Vernin, C. Parkanyi
in:  A. M. Spanier, F. Shahidi, T. H. Parliment, C. Mussinan, and E. Tratras Contis (Eds.), Food Flavor and Chemistry; Explorations into the 21^st Century.  Royal Society of Chemistry, Cambridge, 2005, pp. 175-212,

[Home] [Publications] [Some dates] [SOS] [MARSEIL] [CONAN] [HOLOWin] [GRAAL] [WTDWTR] [Miscellaneous] [Links]