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