Chapter 16: Scoring Drug-Receptor Interactions
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Published:04 Nov 2011
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Special Collection: 2011 ebook collection , 2011 ebook collection , 2011-2015 physical chemistry subject collectionSeries: Drug Discovery
G. L. Warren and S. D. Warren, in Drug Design Strategies: Quantitative Approaches, ed. D. J. Livingstone and A. M. Davis, The Royal Society of Chemistry, 2011, ch. 16, pp. 440-457.
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A long term goal of computation chemistry, as applied to drug discovery and design, has been to predict the free energy of binding between a ligand and its receptor. Historically, the successful prediction of ligand activity was done using QSAR. This chapter looks at the successes or failures of other methods that attempt to predict ligand affinity, including scoring functions (from docking programs), MM-PBSA/MM-GBSA, LIE, FEP and TI. While each method has strengths and weakness, no method can be routinely applied against a board range of pharmaceutical targe successfully.
