Table 8 Statistical results for the descriptors and fingerprints used in QSAR modelling
Molecular descriptors | Number of descriptors | |||
|---|---|---|---|---|
120 (Descriptor + PubchemFP) | 120 (Descriptor + SubFP) | 150 (Descriptor + PubchemFP) | 150 (Descriptor + SubFP) | |
2D | ||||
 Physical properties | 6 | 7 | 7 | 7 |
 Subdivided surface areas | 8 | 9 | 10 | 11 |
 Atom counts and bond counts | 10 | 10 | 10 | 11 |
 Kier&Hall connectivity and kappa shape indices | 7 | 7 | 8 | 8 |
 Adjacency and distance matrix descriptors | 11 | 10 | 13 | 14 |
 Pharmacophore feature descriptors | 4 | 4 | 5 | 5 |
 Partial charge descriptors | 19 | 20 | 25 | 27 |
3D | ||||
 Potential energy descriptors | 2 | 1 | 5 | 4 |
 Mopac descriptors | 15 | 15 | 15 | 15 |
 Surface area, volume and shape descriptors | 30 | 30 | 37 | 38 |
 Conformation dependent charge descriptors | 4 | 5 | 6 | 6 |
Fingerprints (PubchemFP) | 4 | – | 9 | – |
Fingerprints (SubFP) | – | 2 | – | 4 |