NMR 片段虚拟筛选：简介。

Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 8410501, Israel.

Molecules. 2018 Jan 25;23(2):233. doi: 10.3390/molecules23020233.

Fragment-based drug discovery (FBDD) using NMR has become a central approach over the last twenty years for development of small molecule inhibitors against biological macromolecules, to control a variety of cellular processes. Yet, several considerations should be taken into account for obtaining a therapeutically relevant agent. In this review, we aim to list the considerations that make NMR fragment screening a successful process for yielding potent inhibitors. Factors that may govern the competence of NMR in fragment based drug discovery are discussed, as well as later steps that involve optimization of hits obtained by NMR-FBDD.

基于片段的药物发现（FBDD）使用 NMR 在过去的二十年中已成为开发针对生物大分子的小分子抑制剂以控制各种细胞过程的核心方法。然而，为了获得具有治疗相关性的药物，需要考虑几个因素。在这篇综述中，我们旨在列出使 NMR 片段筛选成为产生有效抑制剂的成功过程的考虑因素。讨论了可能影响 NMR 在基于片段的药物发现中的效力的因素，以及涉及通过 NMR-FBDD 获得的命中物的优化的后续步骤。