Table 5.

Activity Classes for MDDR3.

Activity Index	Activity Class	Active Molecules		Pairwise Similarity
		Training	Validation	Mean
09249	muscarinic (M1) agonists	620	280	0.257
12455	NMDA receptor antagonists	990	410	0.311
12464	nitric oxide synthase inhibitors	348	157	0.237
31281	dopamine β-hydroxylase inhibitors	76	30	0.324
43210	aldose reductase inhibitors	663	294	0.37
71522	reverse transcriptase inhibitors	501	199	0.311
75721	aromatase inhibitors	444	192	0.318
78331	cyclooxygenase inhibitors	449	187	0.382
78348	phospholipase A2 inhibitors	430	187	0.291
78351	lipoxygenase inhibitors	1478	633	0.365