Huang Sheng-You, Zou Xiaoqin
Dalton Cardiovascular Research Center, University of Missouri, Columbia, MO 65211, USA; Email:
Int J Mol Sci. 2010 Aug 18;11(8):3016-34. doi: 10.3390/ijms11083016.
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.
分子对接是一种广泛应用于分子识别研究的计算工具，旨在预测由两个或多个已知结构的组成分子形成的复合物的结合模式和结合亲和力。由于其在现代基于结构的药物设计中的治疗应用，蛋白质-配体对接是分子对接的一种重要类型。在此，我们综述了蛋白质灵活性、配体采样和评分函数这三个蛋白质-配体对接中的重要方面的最新进展。结论部分讨论了挑战和可能的未来方向。
