Table 3: MDDR activity classes for DS3 dataset.

Activity indexActivity classActive moleculesPairwise similarity (mean)

09249Muscarinic (M1) agonists9000.111
12455NMDA receptor antagonists 14000.098
12464Nitric oxide synthase inhibitors5050.102
31281 Dopamine-hydroxylase inhibitors1060.125
43210Aldose reductase inhibitors9570.119
71522Reverse transcriptase inhibitors7000.103
75721Aromatase inhibitors6360.110
78331Cyclooxygenase inhibitors6360.108
78348Phospholipase A2 inhibitors6170.123
78351Lipoxygenase inhibitors 21110.113