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Curr Opin Drug Discov Devel. 2007 May;10(3):264-74.

Lead optimization via high-throughput molecular docking.

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Wyeth Research, Chemical and Screening Sciences, 200 Cambridge Park Drive, Cambridge, MA 02140, USA.


Structure-based lead optimization approaches are increasingly playing a role in the drug-discovery process. Recent advances in 'high-throughput' molecular docking methods and examples of their successful use in lead optimization are reviewed. Measures of docking accuracy, scoring function comparisons, and consensus approaches are discussed. Differences in docking protocols typically used for lead optimization versus lead generation are highlighted; this section includes a discussion of the latest methods for the incorporation of protein flexibility. New approaches developed specifically for the design of combinatorial libraries as well as those designed or used for 'fragment' versus lead optimization are presented. Finally, potential future improvements to the technology are outlined.

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