Cao Yang, Dai Wentao, Miao Zhichao
Center of Growth, Metabolism and Aging, Key Lab of Bio-Resources and Eco-Environment of Ministry of Education, College of Life Sciences, Sichuan University, Chengdu, People's Republic of China.
Shanghai Center for Bioinformation Technology, Shanghai, People's Republic of China.
Methods Mol Biol. 2018;1762:233-243. doi: 10.1007/978-1-4939-7756-7_12.
Protein-ligand docking is a powerful method in drug discovery. The reliability of docking can be quantified by RMSD between a docking structure and an experimentally determined one. However, most experimentally determined structures are not available in practice. Evaluation by scoring functions is an alternative for assessing protein-ligand docking results. This chapter first provides a brief introduction to scoring methods used in docking. Then details are provided on how to use Cyscore programs. Finally it describes a case study for evaluation of protein-ligand docking.
蛋白质-配体对接是药物发现中的一种强大方法。对接的可靠性可以通过对接结构与实验测定结构之间的均方根偏差（RMSD）来量化。然而，在实际中大多数实验测定的结构是无法获得的。通过评分函数进行评估是评估蛋白质-配体对接结果的一种替代方法。本章首先简要介绍对接中使用的评分方法。然后详细介绍如何使用Cyscore程序。最后描述一个评估蛋白质-配体对接的案例研究。
