Vernalis Research, Cambridge, UK.
Methods Mol Biol. 2021;2263:247-270. doi: 10.1007/978-1-0716-1197-5_11.
This chapter describes the use of NMR to screen a fragment library as part of a fragment-based lead discovery (FBLD) campaign. The emphasis is on the practicalities involved in fragment screening by NMR, with particular attention to the use of 1D ligand-observed H NMR experiments. An overview of the theoretical considerations underlying the choice of method and experimental configuration is given, along with a discussion of steps that can be taken in order to minimize the risk of experimental artifacts often associated with the identification of low-affinity interactions.
本章描述了使用 NMR 筛选片段文库，作为基于片段的先导物发现 (FBLD) 计划的一部分。重点介绍了通过 NMR 进行片段筛选的实际操作，特别关注使用 1D 配体观察 H NMR 实验。概述了选择方法和实验配置的理论考虑因素，并讨论了可以采取哪些步骤来最小化与识别低亲和力相互作用相关的实验伪影的风险。
