Medicinal Chemistry and Computer Aided Drug Design

NMR role in rational drug design

NMR Spectroscopy plays a crucial role in the discovery of drug and its development process. NMR screening experiments are very effective 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.it is very efficient in drug discovery and development as it can shed light on the molecular structure of the biomolecules, explicate and verify the structure of the drugs, and provide structural information on the interaction of the biomolecules (target) with small molecule compounds. thus, NMR spectroscopy proves to be an excellent tool in pharmaceutical research.