Table 2: MDDR activity classes for DS2 dataset.

Activity indexActivity classActive moleculesPairwise similarity (mean)

07707Adenosine (A1) agonists2070.229
07708Adenosine (A2) agonists1560.305
31420Renin inhibitors 1 13000.290
42710CCK agonists1110.361
64100 Monocyclic-lactams 13460.336
64200Cephalosporins1130.322
64220Carbacephems 10510.269
64500Carbapenems1260.260
64350Tribactams3880.305
75755Vitamin D analogous4550.386