DI for the compounds in several chemical groups, and the number of molecular descriptors selected by RFE for predicting each group of compounds by using a MLM classification system
These chemical groups are arranged in descending order of structural diversity.
Chemical Group | No. of Compounds | DI Value | No. of Molecular Descriptors Selected by RFE |
|---|---|---|---|
| Blood-brain barrier penetrating agents (Li et al., 2005b) | 276 | 0.430 | 37 |
| Genotoxic agents (Li et al., 2005a) | 229 | 0.441 | 39 |
| FDA-approved drugs | 1121 | 0.495 | |
| CYP3A4 inhibitors | 233 | 0.505 | |
| PXR activators (this work) | 128 | 0.535 | 83 |
| CYP2C9 inhibitors | 167 | 0.541 | |
| Negative chemical ionization diversity set | 1804 | 0.544 | |
| CYP3A4 substrates | 362 | 0.547 | |
| CYP2C9 substrates | 144 | 0.552 | |
| P-glycoprotein substrates (Xue et al., 2004b) | 116 | 0.555 | 22 |
| CYPD6 inhibitors | 180 | 0.575 | |
| CYP2D6 substrates | 198 | 0.588 | |
| Human intestine absorbing agents (Xue et al., 2004a) | 131 | 0.596 | 27 |
| PXR activators in Schuster and Langer's pharmacophore model (Schuster and Langer, 2005) | 53 | 0.605 | |
| Estrogen receptor agonists (Li et al., 2006) | 243 | 0.618 | 31 |