Paramagnetic NMR in Drug Discovery

Abstract

NMR spectroscopy plays a pivotal role for drug discovery since it can quantify interactions between ligands and molecular targets including proteins, DNA and RNA. Therefore, NMR methods can be used to gain structural insight into ligand-target complexes or to identify binding of ligands. However, its usage is limited due to factors like low sensibility, high expenditure of time or the necessity for isotope labelling. This chapter focuses on paramagnetic NMR methods and how they can overcome, at least partially, those limitations. Here, both methods for structural characterisation of ligand-target complexes and screening methods will be discussed in comparison to the diamagnetic alternative approaches, including methods based on paramagnetic relaxation enhancement, pseudo contact shift or hyperpolarisation.