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Int J Mol Sci. 2010 Aug 18;11(8):3016-34. doi: 10.3390/ijms11083016.

Advances and challenges in protein-ligand docking.

Author information

1
Dalton Cardiovascular Research Center, University of Missouri, Columbia, MO 65211, USA; Email: huangshe@missouri.edu.

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

PMID:
21152288
PMCID:
PMC2996748
DOI:
10.3390/ijms11083016
[Indexed for MEDLINE]
Free PMC Article

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