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J Am Chem Soc. 2002 May 22;124(20):5632-3.

Computational drug design accommodating receptor flexibility: the relaxed complex scheme.

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  • 1Howard Hughes Medical Institute, Department of Chemistry & Biochemistry, and Department of Pharmacology, University of California at San Diego, 92093-0365, USA. jlin@maccammon.ucsd.edu

Abstract

A novel computational methodology for drug design that accommodates receptor flexibility is described. This "relaxed-complex" method recognizes that ligand may bind to conformations that occur only rarely in the dynamics of the receptor. We have shown that the ligand-enzyme binding modes are very sensitive to the enzyme conformations, and our approach is capable of finding the best ligand-enzyme complexes. This new method serves as the computational analog of the experimental "SAR by NMR" and "tether" methods, which permit a building block approach for constructing a very potent drug.

PMID:
12010024
[PubMed - indexed for MEDLINE]
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