For many years, QSAR methods have sought to represent compounds as groups of molecular descriptors. We aim instead to drill down further, to represent compounds as sets of atomic properties, and have applied our approach to property calculation and QSAR. When used in docking and scoring, sets of atomic properties can be used to eliminate poorly docked poses prior to rigorous scoring. The result is an increase in percent of complexes correctly docked as well as improvement in the overall speed of the calculations.

Representing molecules as sets of atomic properties

243rd National Meeting (2012)

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