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 indexActivity classActive moleculesPairwise similarity

07707 Adenosine (A1) agonists2070.229
07708 Adenosine (A2) agonists 1560.305
31420 Renin inhibitors 11300.290
42710 CCK agonists 1110.361
64100 Monocyclic lactams 13460.336
64200 Cephalosporins1130.322
64220 Carbacephems10510.269
64500 Carbapenems1260.260
64350 Tribactams3880.305
75755 Vitamin D analogues4550.386