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Review
. 2010 Aug 18;11(8):3016-34.
doi: 10.3390/ijms11083016.

Advances and challenges in protein-ligand docking

Sheng-You Huang  1 , Xiaoqin Zou
Affiliations
Review

Advances and challenges in protein-ligand docking

Sheng-You Huang et al. Int J Mol Sci. .

Abstract

Molecular docking is a widely-used computational tool for the study of molecular recognition, which aims to predict the binding mode and binding affinity of a complex formed by two or more constituent molecules with known structures. An important type of molecular docking is protein-ligand docking because of its therapeutic applications in modern structure-based drug design. Here, we review the recent advances of protein flexibility, ligand sampling, and scoring functions-the three important aspects in protein-ligand docking. Challenges and possible future directions are discussed in the Conclusion.

Keywords: ligand sampling; molecular docking; protein flexibility; protein-ligand interactions; scoring functions.

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Figures

Figure 1
Figure 1
Classification of the methods for protein-ligand docking.
See this image and copyright information in PMC

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