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Current Pharmaceutical Design


ISSN (Print): 1381-6128
ISSN (Online): 1873-4286

Docking: Successes and Challenges

Author(s): Venkatraman Mohan, Alan C. Gibbs, Maxwell D. Cummings, Edward P. Jaeger and Renee L. DesJarlais

Volume 11, Issue 3, 2005

Page: [323 - 333] Pages: 11

DOI: 10.2174/1381612053382106

Price: $65


The state of the art of various computational aspects of docking-based virtual screening of database of small molecules is presented. The review encompasses the different search algorithms and the scoring functions used in docking methods and their applications to protein and nucleic acid drug targets. Recent progress made in the development and application of methods to include target flexibility are summarized. The fundamental issues and challenges involved in comparing various docking methods are discussed. Limitations of current technologies as well as future prospects are presented.

Keywords: computational docking, nmr spectroscopy, virtual screening, diastereoisomers, receptor

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