BiophysicsJournal of Chemical Information and ModelingPeer-reviewed
Unlocking Scalable Ligand Residence Time Predictions with Koffee Unbinding Kinetics Simulations
Niels Kristian Madsen, Robert M. Ziolek, Daniel Kongsgaard…·Nikolaj Thomas Zinner
This paper introduces Koffee Unbinding Kinetics, a method for fast, scalable prediction of ligand-protein residence times to improve drug discovery.
DOI 10.1021/acs.jcim.6c01781