dicted binders the RMSE is 1.69±0.16 kcal/mol (Fig. ). This comes about due to the much smaller number of training ligands in the low affinity regions (Figs. and). Still, free energy calculations show only two of the 94 worst predicted binders that were simulated to have stronger affinities than the validation ligands do in experiments, indicating a low false negative rate for such predictions.