New methods for drug discovery by NMR spectroscopy

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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.