Presentation: 2A01

The world of chemistry is defined and bounded by the concept of the chemical bond. Chemical reactivity, synthetic accessibility, physical properties and, of particular relevance to the pharmaceutical industry, patentability all rest on this foundation as does the informatics of chemistry; how to organize, store and retrieve chemical knowledge, rests on bond-pattern representations of molecules. However, it is important not to stretch even successful paradigms beyond their domain of consequence. The phenomena of ligand affinity, bioavailability and formulation depend on the variables of molecular interaction. The appropriate variables here are the available shapes and electrostatic profiles of a molecule. These are field-centric properties, not as easily represented as chemical connectivity information. They can, none-the-less, be rigorously defined and manipulated. This talk will describe implementations of this approach, in particular for large-scale applications.

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