Current Topics in Medicinal Chemistry

Allen B. Reitz
Fox Chase Chemical Diversity Center, Inc.
Doylestown, PA


Ligand Docking and Structure-based Virtual Screening in Drug Discovery

Author(s): Claudio N. Cavasotto, Andrew J. W. Orry.


Ligand-docking-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.

Keywords: Ligand Docking, Structure-based Virtual Screening, Drug Discovery, Protein Flexibility, Scoring

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Article Details

Year: 2007
Page: [1006 - 1014]
Pages: 9
DOI: 10.2174/156802607780906753
Price: $58