Ligand Docking and Structure-based Virtual Screening in Drug Discovery

Title: Ligand Docking and Structure-based Virtual Screening in Drug Discovery

Volume: 7 Issue: 10

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

Affiliation:

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

Abstract: 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.

Cite this article as:

Cavasotto N. Claudio and W. Orry J. Andrew, Ligand Docking and Structure-based Virtual Screening in Drug Discovery, Current Topics in Medicinal Chemistry 2007; 7 (10) . https://dx.doi.org/10.2174/156802607780906753