Journal
CURRENT TOPICS IN MEDICINAL CHEMISTRY
Volume 7, Issue 10, Pages 1006-1014Publisher
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/156802607780906753
Keywords
ligand docking; structure-based virtual screening; drug discovery; protein flexibility; scoring
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Ligand-clocking-based methods are starting to play a critical role in lead discovery and optimization, thus resulting in new 'drug-candidates'. They offer the possibility to go beyond the pool of existing active compounds, and thus find novel chemotypes. A brief tutorial on ligand docking and structure-based virtual screening is presented highlighting current problems and limitations, together with the most recent methodological and algorithmic developments in the field. Recent successful applications of docking-based tools for hit discovery, lead optimization and target-biased library design are also presented. Special consideration is devoted to ongoing efforts to account for protein flexibility in structure-based virtual screening.
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