Table 2.

MDDR activity classes for DS2 data set.

Activity index	Activity class	Active molecules	Pairwise similarity
07707	Adenosine (A1) agonists	207	0.229
07708	Adenosine (A2) agonists	156	0.305
31420	Renin inhibitors	1130	0.290
42710	CCK agonists	111	0.361
64100	Monocyclic lactams	1346	0.336
64200	Cephalosporins	113	0.322
64220	Carbacephems	1051	0.269
64500	Carbapenems	126	0.260
64350	Tribactams	388	0.305
75755	Vitamin D analogues	455	0.386