Abstract
Understanding the molecular interactions between drug-like molecules and their targets is an essential component of the drug discovery process. It is not enough to simply measure and optimize via IC50 values, as these values may change according to the assay conditions. Instead, detailed characterization of the binding affinity and the rates of binding and dissociation must be related to the molecular mechanism in order to be able to improve efficacy and selectivity. Methods for measuring binding kinetics and thermodynamics will be discussed, alongside the application of certain ligand efficiency metrics, based upon the measured parameters, which can be used to guide compound optimization.
Published Version
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