Department of Physics and Astronomy, Department of Biochemistry, Dalton Cardiovascular Research Center, and Informatics Institute, University of Missouri, Columbia, MO 65211, USA.
Phys Chem Chem Phys. 2010 Oct 28;12(40):12899-908. doi: 10.1039/c0cp00151a. Epub 2010 Aug 23.
The scoring function is one of the most important components in structure-based drug design. Despite considerable success, accurate and rapid prediction of protein-ligand interactions is still a challenge in molecular docking. In this perspective, we have reviewed three basic types of scoring functions (force-field, empirical, and knowledge-based) and the consensus scoring technique that are used for protein-ligand docking. The commonly-used assessment criteria and publicly available protein-ligand databases for performance evaluation of the scoring functions have also been presented and discussed. We end with a discussion of the challenges faced by existing scoring functions and possible future directions for developing improved scoring functions.
打分函数是基于结构的药物设计中最重要的组成部分之一。尽管已经取得了相当大的成功，但准确快速地预测蛋白质-配体相互作用仍然是分子对接中的一个挑战。在这篇观点文章中，我们回顾了用于蛋白质-配体对接的三种基本类型的打分函数（力场、经验和基于知识）和共识打分技术。我们还介绍和讨论了常用的评估标准和公开的蛋白质-配体数据库，用于评估打分函数的性能。最后，我们讨论了现有打分函数所面临的挑战和开发改进打分函数的可能方向。
