To explain the effect of PLEC fingerprint on the scoring of SQM-ML we projected the PLEC fingerprints of the compounds of each dataset to 3 UMAP dimensions. The distributions of ligands and decoys on the 3D UMAP are plotted in Figure . From the 12 external test sets, only in TPA, TP, GR, and DHFR do the ligands occupy a separate section of 3D UMAP space than the decoys. In the other 8 datasets, both ligands and decoys overlap in space, which implies that they form similar types of interactions with the receptor.