Advances and Challenges in Protein-Ligand Docking

International Journal of Molecular Sciences

Sheng-You Huang¹ 

[1] Dalton Cardiovascular Research Center, University of Missouri, Columbia, MO 65211, USA;

关键词: protein flexibility;    ligand sampling;    scoring functions;    molecular docking;    protein-ligand interactions;   

DOI  :  10.3390/ijms11083016

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2010 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.