Science and Engineering

University of Illinois, Urbana-Champaign

Scott Denmark
Champaign, IL
December 2012

The catalyst discovery process in the field of asymmetric catalysis is Edisonian (trial-and-error-based) and inefficient. The significance of this program is to create a new paradigm for the development of enantioselective, catalytic processes that combines the creative power of diversity oriented synthesis (DOS) with the analytical power of chemoinformatics. The primary objective of this proposal is to demonstrate that the amalgamation of DOS with chemoinformatic analysis is a viable construct for the discovery, development, and understanding of asymmetric catalysis. Although much progress has been made in the field of asymmetric catalysis by empirical experimentation, in only a few cases has a fundamental, physical organic foundation been established that explains the structure-activity and structure-selectivity relationships underlying the processes. This project aims to provide a framework for the design and development of new catalytic reactions and catalyst structures using the accelerated discovery power of DOS coupled with the analytical power of Quantitative Structure Activity Relationship (QSAR) modeling. The importance and potential of these reactions for industrial and pharmaceutical uses provide compelling motivation for these studies.

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