Figure displays the correlation plot for all ligand-protein complexes studied using the 600 ps protocol after adjustment using ∆G prot conf for both EQ and NEQ approaches. Figure captures corresponding plots for other transition lengths. MUE and RMSE values fall to 0.93(0.05) and 1.22(0.07) kcal/mol respectively, and Pearson's r goes up to 0.77(0.03) for the EQ appraoch. Similarly, the updated MUE, RMSE and Pearson's r values for the NEQ approach are 1.15(0.07) kcal/mol, 1.52(0.09) kcal/mol and 0.70(0.04) respectively. It should be noted that such an adjustment scheme can only be applied when experimental data is available which is usually not the case in prospective applications such as drug discovery campaigns. However, adjusting ∆G values by substracting a constant from them does not : Correlation plots for absolute binding free energies from the equilibrium (EQ) as well as nonequilibrium (NEQ; 600 ps) alchemical methods against experimental data. The solid red line denotes the perfect correlation, whereas the blue, orange and red shaded regions represent ±1, ± 1-2 and ± 2-3 kcal/mol ranges. affect the ranking of the ligands in terms of their binding potency. Thus, the application of this adjustment scheme is not in fact necessary when one is primarily concerned with ranking as in drug discovery scenarios.