Combinatorial Optimization of Reaction Conditions

Since a given MCR comprises a set of different reactions requiring different reaction conditions, finding optimal conditions for MCRs poses a more demanding problem than do single-step reactions. The problem of finding optimal catalysts, solvent or solvent mixtures, temperatures, concentrations of the starting materials 

The yield of the expected reaction product was used in an example as the feedback to a genetic algorithm (GA) driven method that proposes a new set of reaction conditions. After some cycles of synthesis and analysis the yield of this reaction was significantly improved by using better reaction conditions. In a second step, a set of different MCRs using a set of different conditions for each of them was carried out in parallel and optimized with a GA to find common optimal conditions [29]. 

1 A useful compilation of named reactions can be found at http // themerddndex.cambridgesoft.com/ TheMercklndex/ NameReactions / TOC.asp 

13 Ugi, I. Wochner, M. Fontain, E. Bauer, J. Gruber, B. Karl, R. Concepts and Applications of Molecular Similarity, Johnson, M. A. and Maggiora, G. M., eds. John Wiley Sons, New York 1990, pp. 239-288. 

Daylight Theory Manual Daylight 4.71. Daylight Chemical Information Systems, Los Altos, 2000, http // www.daylight.com/dayhtml/doc/ theory/theory. toc.html 

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