Fig. 6: Binding free energies estimated by Nwat-MM/GBSA.
From: Evaluating the use of absolute binding free energy in the fragment optimisation process
a PWWP1, b HSP90, c MCL-1, and d Cyclophilin D datasets. 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, have units of kcal/mol.
