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Ligand Docking and Structure-based Virtual Screening in Drug Discovery

[ Vol. 7 , Issue. 10 ]


Claudio N. Cavasotto and Andrew J. W. Orry   Pages 1006 - 1014 ( 9 )


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.


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


School of Health Information Sciences, University of Texas Health Science Center at Houston 7000,Fannin, Stc. 860 A, Houston, TX 77030-5400, USA.

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