Few aims in chemistry are more enticing than discovering effective and general approaches to molecular structures with optimal chemical and biological properties.  Indeed, developments of global impact could be achieved if we had strategies at our disposal to select - from the vastness of molecular space � suitable structures to address unmet human needs.  For example, such methods could accelerate the discovery of strong ligands to targeted proteins, high performance plastic electronics, and solar energy conversion materials.  We have been developing a two-pronged theoretical approach to establishing methods that may contribute to purposefully mining the richness and vastness of molecular space.  The first approach involves the use of potential-based optimization methods.  Our second approach aims to exploit structural diversity in molecular library design.  These two methods are complementary in their prospects and capabilities.  In this talk, I will review our approaches and report recent progress in the drug discovery context.

Harvesting from the vastness of molecular space:  Designing optimal molecular potentials and chemical libraries

243rd National Meeting (2012)

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