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Int. J. Mol. Sci. 2010, 11(8), 3016-3034; doi:10.3390/ijms11083016
Review

Advances and Challenges in Protein-Ligand Docking

1,2,3,4
 and 1,2,3,4,*
Received: 11 May 2010; in revised form: 30 July 2010 / Accepted: 4 August 2010 / Published: 18 August 2010
(This article belongs to the Special Issue Advances in Molecular Recognition)
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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: protein flexibility; ligand sampling; scoring functions; molecular docking; protein-ligand interactions protein flexibility; ligand sampling; scoring functions; molecular docking; protein-ligand interactions
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Huang, S.-Y.; Zou, X. Advances and Challenges in Protein-Ligand Docking. Int. J. Mol. Sci. 2010, 11, 3016-3034.

AMA Style

Huang S-Y, Zou X. Advances and Challenges in Protein-Ligand Docking. International Journal of Molecular Sciences. 2010; 11(8):3016-3034.

Chicago/Turabian Style

Huang, Sheng-You; Zou, Xiaoqin. 2010. "Advances and Challenges in Protein-Ligand Docking." Int. J. Mol. Sci. 11, no. 8: 3016-3034.



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