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

Table 1

MDDR activity classes for DS1 data set.

Activity index	Activity class	Active molecules	Pairwise similarity
31420	Renin inhibitors	1130	0.290
71523	HIV protease inhibitors	750	0.198
37110	Thrombin inhibitors	803	0.180
31432	Angiotensin II AT1 antagonists	943	0.229
42731	Substance P antagonists	1246	0.149
06233	5HT3 antagonist	752	0.140
06245	5HT reuptake inhibitors	359	0.122
07701	D2 antagonists	395	0.138
06235	5HT1A agonists	827	0.133
78374	Protein kinase C inhibitors	453	0.120
78331	Cyclooxygenase inhibitors	636	0.108