This award will support collaborative research in organic synthesis between Dr. James Hendrickson, Brandeis University and Dr. Michel Chanon, Laboratory of Inorganic Molecular Chemistry, University of Aix-Marseille III. The project has two interrelated goals. The first is to explore a number of quantitative measures of the efficacy or "optimality" of any synthesis plan, with an ultimate view to developing a unitary optimality value to judge and compare synthesis plans. Synthesis plans for this search will be taken both from the literature and from computer generation and will be incorporated into a computer database for automatic calculation of defined values. The investigators will use multivariate analysis to classify and rank the plans for global comparison. In the second area they will seek to use such measures to develop a clearer formalization of synthesis design and so more specific procedures for synthesis plan generation. Among their research groups they have already explored several such design procedures (SYNGEN, FORWARD, REKEST); the optimality measures will help to judge the efficacy of different design models. Both the US and French investigators have significant expertise in this area of research. Dr. Hendrickson has been one of the pioneers in the adaptation of computers for the design of organic synthesis. The results of this project should lead to improved computer programs for this important area of chemistry.
