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NMR spectroscopy plays a pivotal role in the drug discovery and development process.NMR screening experiments are very efficient and versatile in discovering high-affinity ligands for biologically relevant macromolecules, elucidating ligand-binding sites, identifying small molecules with wide ranges of binding affinity and thus proving to be a valuable and robust tool in the structure-based drug design.
NMR spectroscopy plays a pivotal role in the drug discovery and development process. Here, we discuss current NMR-based screening strategies that are being used in finding hits followed by their validation and further improvement to lead optimization. NMR screening experiments are very efficient and versatile in discovering high-affinity ligands for biologically relevant macromolecules, elucidating ligand-binding sites, identifying small molecules with wide ranges of binding affinity and thus proving to be a valuable and robust tool in the structure-based drug design. These NMR screening methodologies are based on the observation of target and ligand resonances as a mode of detection for identifying weak-binding compounds and aid their advancement into potent drug-like inhibitors for use as lead compounds in drug discovery.
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