Feng Tianhua, Barakat Khaled
Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, AB, Canada.
Methods Mol Biol. 2018;1762:87-103. doi: 10.1007/978-1-4939-7756-7_6.
Binding site identification and druggability evaluation are two essential steps in structure-based drug design. A druggable binding site tends to have high binding affinity to drug-like molecules. Predicting such sites can have a significant impact on a drug design campaign. This chapter focuses on summarizing the different methods that are used to predict druggable binding sites. The chapter also discusses the importance of including protein flexibility in the search process and the use of molecular dynamics simulations to address this aspect. Case studies from the literature are also summarized and discussed. We hope that this chapter would provide an overview on the different methods employed in binding site identification evaluation.
结合位点识别和可成药评估是基于结构的药物设计中的两个关键步骤。一个可成药的结合位点往往对类药物分子具有高结合亲和力。预测此类位点会对药物设计活动产生重大影响。本章重点总结用于预测可成药结合位点的不同方法。本章还讨论了在搜索过程中纳入蛋白质柔性的重要性以及使用分子动力学模拟来解决这一方面的问题。文献中的案例研究也进行了总结和讨论。我们希望本章能概述结合位点识别评估中所采用的不同方法。
