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advances and challenges in protein-ligand docking进步和挑战protein-ligand对接
Int. J. Mol. Sci. 2010, 11, 3016-3034; doi:10.3390/ijm
OPEN ACCESS
International Journal of
Molecular Sciences
ISSN 1422-0067
/journal/ijms
Review
Advances and Challenges in Protein-Ligand Docking
Sheng-You Huang ,,, and Xiaoqin Zou ,,,,⋆
Dalton Cardiovascular Research Center, University of Missouri, Columbia, MO 65211, USA; Email:
huangshe@
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; E-Mail: zoux@;
Tel.: +1-573-882-6045; Fax: +1-573-884-4232.
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
Conclus
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