Work

Advances and Challenges in Protein-Ligand Docking

Year: 2010

Type: review

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.

Source: International Journal of Molecular Sciences

DOI: 10.3390/ijms11083016

Authors: Sheng-You Huang, Xiaoqin Zou

Institution: University of Missouri

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: gold

Estimated APC paid: $3,499

Funders: National Aeronautics and Space Administration, University of Missouri, National Institutes of Health, National Institute of General Medical Sciences