International Journal of Molecular Sciences | |
Advances and Challenges in Protein-Ligand Docking | |
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.
【 预 览 】
Files | Size | Format | View |
---|---|---|---|
RO202003190052451ZK.pdf | 179KB | download |