A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule

Table 3

MDDR activity classes for DS3 data set.

Activity index	Activity class	Active molecules	Pairwise similarity
09249	Muscarinic (M1) agonists	900	0.111
12455	NMDA receptor antagonists	1400	0.098
12464	Nitric oxide synthase inhibitors	505	0.102
31281	Dopamine hydroxylase inhibitors	106	0.125
43210	Aldose reductase inhibitors	957	0.119
71522	Reverse transcriptase inhibitors	700	0.103
75721	Aromatase inhibitors	636	0.110
78331	Cyclooxygenase inhibitors	636	0.108
78348	Phospholipase A2 inhibitors	617	0.123
78351	Lipoxygenase inhibitors	2111	0.113