For the final binding free energies of ligands (∆G), the node-based RMSE and MUE was calculated as well as the ranking coefficients Kendall's τ K and Spearman's ρ. Again, we calculated the statistics for various subsets of the full dataset as well as for the whole set of 598 ligands. For the calculation of Kendall's τ K,overall considering the whole dataset, we calculated the weighted average of the Kendall's τ K of all individual targets.