Fig. 7: Comparison of a subset of the MCL-1 dataset.
From: Evaluating the use of absolute binding free energy in the fragment optimisation process
a ABFE simulations and b the 2015 FEP + study by ref. 26 Free energy estimates are the means of the estimates across replicas, with error bars as their standard deviation. Correlation metrics calculated from the mean estimate values, with error bars derived from bootstrap resampling. All free energy results, including RMSE values, have units of kcal/mol.
