Research Article
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 |
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