Description of the descriptors selected on the basis of feature selection with a greedy algorithm (other than the four default descriptors) for each clearance pathway
| Pathway | Ordera | Name of Descriptorb | Explanation |
|---|---|---|---|
| CYP3A4 | 1 | DPSA3 | Difference between the sum of the product of VDW surface area and partial charge of all positively charged atoms and that of all negatively charged atoms |
| 2 | No. alcohol groups primary | Number of primary alcohol groups | |
| 3 | AlogP98 054 H | Log P calculated by Ghose’s atom additive method (type 54) | |
| 4 | E state SdssC | Topological environment of atoms and the atom-atom electronic interactions in the molecule | |
| CYP2C9 | 1 | Auto Geary 05 AlogP98 | Autocorrelation used to transform AlogP98 into a uniform fixed-length representation |
| 2 | No. rotatable bonds | Number of rotatable bonds | |
| CYP2D6 | 1 | Fraction of 2D VSA H-bond acceptor | Fraction of surface area of H-bond acceptor atoms to total VDW surface area |
| 2 | Auto Moran 02 polarizability | An autocorrelation used to transform polarizability into a uniform fixed-length representation | |
| 3 | AlogP98 070 N | Log P calculated by Ghose’s atom additive method (type 70) | |
| Renal | 1 | Fraction of 2D VSA polar | Fraction of surface area of polar atoms to the total VDW surface area |
| 2 | Auto Moran 05 electronegativity | Autocorrelation used to transform electronegativity into a uniform fixed-length representation | |
| 3 | AlogP98 117 P | Log P calculated by Ghose’s atom additive method (type 117) | |
| 4 | 2D VSA polar | VDW surface area of polar atoms | |
| OATP | 1 | BCUT lowest eigenvalue 02 AlogP98 | Burden-CAS-University of Texas eigenvalues |
| 2 | Auto Moreau Bruto 05 electronegativity average | Autocorrelation used to transform electronegativity into a uniform fixed-length representation |
↵a Order: the order of addition of descriptors based on the greedy algorithm.
↵b Data source: Manual of PreADMET v2.0 (http://www.bmdrc.org/).