Department of Biochemistry, Vanderbilt University School of Medicine, 2215 Garland Ave, 607 Light Hall, Nashville, TN 37232-0146, USA.
J Biomol NMR. 2013 Jun;56(2):65-75. doi: 10.1007/s10858-013-9740-z. Epub 2013 May 18.
Nuclear magnetic resonance (NMR) spectroscopy has evolved into a powerful tool for fragment-based drug discovery over the last two decades. While NMR has been traditionally used to elucidate the three-dimensional structures and dynamics of biomacromolecules and their interactions, it can also be a very valuable tool for the reliable identification of small molecules that bind to proteins and for hit-to-lead optimization. Here, we describe the use of NMR spectroscopy as a method for fragment-based drug discovery and how to most effectively utilize this approach for discovering novel therapeutics based on our experience.
在过去的二十年中，核磁共振（NMR）光谱已经发展成为基于片段的药物发现的有力工具。虽然 NMR 传统上用于阐明生物大分子及其相互作用的三维结构和动力学，但它也可以成为一种非常有价值的工具，可用于可靠地鉴定与蛋白质结合的小分子，以及进行命中到先导化合物的优化。在这里，我们描述了 NMR 光谱作为基于片段的药物发现方法的用途，以及如何根据我们的经验，最有效地利用这种方法来发现新的治疗药物。
