Molecular docking: a powerful approach for structure-based drug discovery

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...

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Bibliographic Details
Published inCurrent computer-aided drug design Vol. 7; no. 2; p. 146
Main Authors Meng, Xuan-Yu, Zhang, Hong-Xing, Mezei, Mihaly, Cui, Meng
Format Journal Article
LanguageEnglish
Published United Arab Emirates 01.06.2011
Subjects
Algorithms
Animals
Drug Design
Humans
Models, Molecular
Monte Carlo Method
Protein Binding
Protein Conformation
Proteins - chemistry
Proteins - metabolism
Structure-Activity Relationship
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Summary: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.
ISSN:1875-6697
DOI:10.2174/157340911795677602