New Perspective on “Prediction accuracy of ligand binding kinetics”

Ligand binding kinetics including the binding (k_on) and dissociation (k_off) rates are critical parameters for drug design. The drug residence time or dissociation rate has been shown to correlate with their efficacies better than binding affinities. Here, we have collected computational predictions of absolute ligand binding and dissociation rates and analyzed distributions of their prediction accuracies through comparison with available experimental data. Based on the analysis findings, quantitative criteria are suggested for evaluating the prediction accuracy of ligand binding kinetics.