Reaction development, the characterization and optimization of reactions used for synthesis, is a major bottleneck in multi-step and compound-library synthesis for drug discovery and development This program is aimed at developing a novel computer software application that guides a chemist through a three-stage sequential experimentation process consisting of: (1) reaction screening to identify the significant factors; (2) improving the reaction and finding the region of the optimum; and (3) locating the optimal settings. The approach integrates an eclectic combination of technologies from experimental design, statistics, experts systems, and laboratory automation. In Phase I, we successfully demonstrated feasibility of the approach by constructing a prototype application and using it to solve reaction development problems in academic and pharmaceutical research settings. In Phase II, we will (1) extend the experimental design and analysis capabilities of the prototype; (2) implement the capability for automated execution of experimental designs; (3) incorporate an intelligent agent; and (4) test, evaluate and validate the software in conjunction with academic, pharmaceutical research, and instrument vendor collaborators. The ultimate goal of the program is to develop a commercial software application that enables chemists to improve their productivity and to accelerate and reduce the cost of drug development.
Deployment of the software application In a drug discovery and development organization is expected to offer 4 principal benefits: (1) improve the productivity of the chemist; (2) increase throughput of drug candidates; (3) reduce the cost of multi-step and compound library synthesis; and (3) shorten drug discovery and development timelines.
