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Advances and Challenges in Protein-Ligand Docking
Dalton Cardiovascular Research Center, University of Missouri, Columbia, MO 65211, USA
Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211, USA
Department of Biochemistry, University of Missouri, Columbia, MO 65211, USA
Informatics Institute, University of Missouri, Columbia, MO 65211, USA
* Author to whom correspondence should be addressed.
Received: 11 May 2010; in revised form: 30 July 2010 / Accepted: 4 August 2010 / Published: 18 August 2010
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
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Huang, S.-Y.; Zou, X. Advances and Challenges in Protein-Ligand Docking. Int. J. Mol. Sci. 2010, 11, 3016-3034.
Huang S-Y, Zou X. Advances and Challenges in Protein-Ligand Docking. International Journal of Molecular Sciences. 2010; 11(8):3016-3034.
Huang, Sheng-You; Zou, Xiaoqin. 2010. "Advances and Challenges in Protein-Ligand Docking." Int. J. Mol. Sci. 11, no. 8: 3016-3034.