Figure 4.

comparison of ROC curves of selected drug classification indicators. In addition to comparing the drug versus non-drug distinction performance of DrugMetric and QED, four rules used for drug screening were also tested: Pfizer, GSK, Lipinski, and Golden Triangle. (A) CD as the positive set, ChEMBL as the negative set. (B) CD as the positive set, ZINC as the negative set. (C) CD as the positive set, GDB as the negative set. In all three experiments, DrugMetric achieved the highest classification performance (0.83, 0.94, 0.99), whereas QED’s ability to distinguish between drugs and non-drugs was poorer than random guessing (0.44, 0.21, 0.29).