Table 1 Performance of \(\Delta\)-AEScore compared to the \(\Delta _\text {vina}\text {RF}\) for affinity prediction on the CASF-2013 and CASF-2016 benchmarks. For \(\Delta\)-AEScore the “hard overlap” between the training and both test sets is removed while for \(\Delta _\text {vina}\text {RF}\) only the “hard overlap” between the training set and CASF-2013 is removed [49, 67]. The best performance for each test set is underlined. RMSE values are given in pK units

From: Learning protein-ligand binding affinity with atomic environment vectors