Knowledge of the interactions between small molecules and proteins or other macromolecules is extremely important in drug discovery. Characterization of interactions is therefore something that the NMR lab will be focusing on within the Drug Discovery and Design initiative together with partners in the pharmaceutical industry, like Lytix Biopharma: Particularly in the phase going from weakly binding fragment or early hit to a strong binding lead compound, NMR can provide useful binding data. Further, for macromolecules that are difficult to crystallize due to intrinsic properties, the binding mode of a molecule binding to a macromolecule can be characterized by a NMR, ITC and computational methods. This can be made to many different degrees, from plain confirmation of binding site or binding pose to high resolution structure determination of the bound molecule in complex with the target. Some of these methods do not require any isotope labeling.

Confirm binding to the active site

Determine the binding pose

Solve the bound structure