EXPERIMENTAL DESIGN SOFTWARE FOR COMBINATORIAL CHEMISTRY

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We propose an innovative implementation of Design of Experiments (DoE) for routine use during chemical reaction development involved with the synthesis of combinatorial libraries. Preliminary evaluation suggests that the DoE approach is significantly more efficient at identifying optimum reaction conditions for construction of the library-that is, the combination of reagents, catalysts, solvents, and experimental settings that give optimum yield of product with minimal byproduct. We propose to construct a prototype software package that integrates DoE and chemical development for chemists to use as a routine technique. We anticipate that chemists will receive three principal benefits from using the proposed software package. One, it will provide a more expedient and less costly way to perform combinatorial library chemical development than current practice. Two, it will accelerate drug discovery by delivering combinatorial libraries in a shorter period of time. And three, the pooled data generated will provide a database of information, which may be used for the development and synthesis of future combinatorial libraries. PROPOSED COMMERCIAL APPLICATIONS: Chemical development is the bottleneck in the synthesis of combinatorial libraries. The proposed software package allows chemists to readily use highly efficient Design of Experiments to accelerate chemical development. The software package promises to expedite and lower the cost of combinatorial libraries.