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PMID: 21152288 Published · epublish English Journal Article Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Review

Advances and challenges in protein-ligand docking.

International journal of molecular sciences ·Vol. 11 ·No. 8 ·2010-08-18 ·Pages 3016-34

Huang SY, Zou X

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
MeSH Terms
Binding Sites Ligands Molecular Docking Simulation/methods Protein Conformation Proteins/chemistry
Chemicals
Ligands Proteins
Authors & Affiliations
2 authors, click to expand affiliations / ORCID
Huang Sheng-You
Dalton Cardiovascular Research Center, University of Missouri, Columbia, MO 65211, USA; Email: huangshe@missouri.edu.
Zou Xiaoqin
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Article Info
Journal
International journal of molecular sciences
Abbr.
Int J Mol Sci
ISSN
1422-0067
DOI
10.3390/ijms11083016
Email
huangshe@missouri.edu
Published
2010-08-18
Epub
2010-00-18
Pages
3016-34
Language
English
Region
Switzerland
NLM ID
101092791
PMCID
PMC2996748
Subset
IM
Grants
NIGMS NIH HHS · R21 GM088517 · United States
NIGMS NIH HHS · R21GM088517 · United States
External Links
PubMed source DOI: 10.3390/ijms11083016 PMC Full Text View journal details
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