Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

Author(s): Xuan-Yu Meng, Hong-Xing Zhang, Mihaly Mezei, Meng Cui

Journal Name: Current Computer-Aided Drug Design

Volume 7 , Issue 2 , 2011

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Molecular docking has become an increasingly important tool for drug discovery. In this review, we present a brief introduction of the available molecular docking methods, and their development and applications in drug discovery. The relevant basic theories, including sampling algorithms and scoring functions, are summarized. The differences in and performance of available docking software are also discussed. Flexible receptor molecular docking approaches, especially those including backbone flexibility in receptors, are a challenge for available docking methods. A recently developed Local Move Monte Carlo (LMMC) based approach is introduced as a potential solution to flexible receptor docking problems. Three application examples of molecular docking approaches for drug discovery are provided.

Keywords: Conformational sampling, scoring, flexible protein-ligand docking, backbone flexibility, local move Monte Carlo sampling, molecular docking, drug discovery, virtual screening, high throughput screening, QSAR

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Article Details

Year: 2011
Page: [146 - 157]
Pages: 12
DOI: 10.2174/157340911795677602
Price: $65

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PDF: 120