From the summary of the results across four studied protein-ligand systems (Fig ) it is evident that manual modifications of the poses help improving the accuracy of free energy calculations. The poses for P38α and PTP1B were initially generated in and subsequently manually refined in : for these cases the docked/modelled poses outperform the fully automated docking algorithms. For the other two systems, TNKS2 and SYK, the docked/modelled poses did not undergo extensive manual modifications and this is clearly reflected in the accuracy measures, both in terms of correlation with experimental ΔΔG and the ability of the automated workflow introduced here to recover equivalent performance to the original publications (Fig ).