Scoring Drug-Receptor Interactions

NM 87508, USA Department of Chemistry Biochemistry, Gonzaga University, 502 E Boone Ave, Spokane, WA 99258, USA 

RSC Drug Discovery Series No. 13 Drug Design Strategies Quantitative Approaches Edited by David J. Livingstone and Andrew M. Davis Royal Society of Chemistry 2012 

Force fields were originally developed to simulate the conformational, thermodynamic and kinetic behaviors of small molecules or macromolecules much more efficiently, from a computer resource perspective, than quantum mechanical methods. It was hoped that if the interaction components of the force fields were applied to docking and scoring, the more accurate representation of the physics of protein ligand interactions would result in more accurate predictions of protein ligand binding affinities. 

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