Drug design and discovery is a time-consuming and resource-intensive process. Several factors contribute to the high probability of failure during drug design process, among which a still poor comprehension of drug-target interactions. Binding affinity has historically been assumed as valid indicator to evaluate a drug candidate. However, recent studies demonstrated the relevance of other drug-receptor interaction properties in order to maximise in vivo pharmacological activity. In the last years, greater consideration was given to the drug residence time as better efficacy predictor than the binding affinity. The drug residence time concept involves a deeper understanding of binding and unbinding mechanisms of ligand-protein complexes, including the characterisation of kinetic rate constants.