New methods for drug discovery by NMR spectroscopy

该项目旨在推进药物发现领域的核磁共振（NMR）光谱方法。它解决了药物化学家在药物开发中长期存在的瓶颈：快速确定配体分子如何与蛋白质结合，它们在哪里结合以及它们在结合位点的方向。该方法包括用于将NMR标签附着到配体和靶蛋白的技术，在蛋白质中安装新的非天然氨基酸，以及用于自动分配NMR光谱和使用通过电子顺磁共振（EPR）光谱测量的稀疏距离约束的蛋白质的3D结构建模的软件。其结果将有利于生物技术行业药物发现的早期阶段。

This project aims to advance nuclear magnetic resonance (NMR) spectroscopy methods in the field of drug discovery. It addresses a long-standing bottleneck for medicinal chemists in drug development: the rapid determination of how ligand molecules bind to proteins, where they bind and their orientation in the binding site. The methods include techniques for the attachment of NMR tags to ligands and target proteins, installation of new unnatural amino acids in proteins, and software for automated assignment of NMR spectra and 3D structure modelling of proteins using sparse distance restraints measured by electron paramagnetic resonance (EPR) spectroscopy. The outcome is to benefit the early stages of drug discovery in the biotech industries.