On ignoring this outlier, the MUE reduces from 1.76 ± 0.32 kcal/mol to 1.30 ± 0.29 kcal/mol and r p increases from 0.57 ± 0.26 to 0.69 ± 0.20 when the ensemble size is increased from 5 to 10. This is an excellent example of how improved precision can be lead to better accuracy for flexible systems. Figure : Effect of increasing the ensemble size on the accuracy of predictions for flexible ligand structures. We display a comparison between results using ensemble sizes of 5 and 10 for 14 MCL1 ligands pairs with the largest uncertainties. Statistical metrics along with associated standard errors are reported in text boxes in the bottom right corner.