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The role of crystallography in drug design

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Abstract

Structure and function are intimately related. Nowhere is this more important than the area of bioactive molecules. It has been shown that the enantioselectivity of an enzyme is directly related to its chirality. X-ray crystallography is the only method for determining the “absolute” configuration of a molecule and is the most comprehensive technique available to determine the structure of any molecule at atomic resolution. Results from crystallographic studies provide unambiguous, accurate, and reliable 3-dimensional structural parameters, which are prerequisites for rational drug design and structure-based functional studies.

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  1. Laboratory for the Structure of Matter, Naval Research Laboratory, 20375, Washington, DC

    Jeffrey R. Deschamps

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Correspondence to Jeffrey R. Deschamps.

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Published: December 7, 2005

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Deschamps, J.R. The role of crystallography in drug design. AAPS J 7, 78 (2005). https://doi.org/10.1208/aapsj070478

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