Advances and Challenges in Protein-Ligand Docking

作者：Huang Sheng You; Zou Xiaoqin^*

来源：International Journal of Molecular Sciences, 2010, 11(8): 3016-3034.

DOI：10.3390/ijms11083016

• protein flexibility
• ligand sampling
• scoring functions
• molecular docking
• protein-ligand interactions

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 import ant 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.

• 出版日期2010-8