It is nowadays emerging the importance of binding kinetics, and especially residence time, to prioritize drug candidates, as its optimization can improve the therapeutic drug efficacy. There are a few experimental approaches to measure the drug binding kinetics, while robust computational predictions are still missing. BiKi Netics is a new tool within BiKi Life Sciences based on molecular dynamics simulations that supports lead prioritization based on koff.
L. Mollica et al, Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations. Scientific Reports.