From: HobPre: accurate prediction of human oral bioavailability for small molecules
Descriptor category | Feature name | |shap value| | Description |
---|---|---|---|
Estate | SsOH | 0.0239 | Sum of sOH |
TopoPSA | TopoPSA(NO) | 0.0178 | Topological polar surface area (use only nitrogen and oxygen) |
Autocorrelation | ATSC0c | 0.0172 | Centered Moreau–Broto autocorrelation of lag 0 weighted by Gasteiger charge |
Autocorrelation | GATS1Z | 0.0169 | Moreau–Broto autocorrelation of lag 1 weighted by atomic number |
Autocorrelation | ATS5pe | 0.0167 | Moreau–Broto autocorrelation of lag 5 weighted by Pauling EN |
TopoPSA | TopoPSA | 0.0161 | Topological polar surface area |
Autocorrelation | ATS5se | 0.0160 | Moreau–Broto autocorrelation of lag 5 weighted by Sanderson EN |
Autocorrelation | ATS4p | 0.0150 | Moreau–Broto autocorrelation of lag 4 weighted by polarizability |
Autocorrelation | ATS4i | 0.0144 | Moreau–Broto autocorrelation of lag 4 weighted by ionization potential |
Autocorrelation | GATS1are | 0.0131 | Geary coefficient of lag 1 weighted by Allred–Rocow EN |
Autocorrelation | GATS1pe | 0.0126 | Geary coefficient of lag 1 weighted by Pauling EN |
MoeType | VSA_EState3 | 0.0122 | VSA EState Descriptor 3 (5.00 ≤ x < 5.41) |
Autocorrelation | ATS5are | 0.0122 | Moreau–Broto autocorrelation of lag 5 weighted by Allred–Rocow EN |
Autocorrelation | GATS1m | 0.0122 | Geary coefficient of lag 1 weighted by mass |
Autocorrelation | ATSC1are | 0.0115 | Centered Moreau–Broto autocorrelation of lag 1 weighted by Allred–Rocow EN |
Autocorrelation | ATSC1c | 0.0112 | Centered Moreau–Broto autocorrelation of lag 1 weighted by Gasteiger charge |
InformationContent | BIC0 | 0.0111 | 0-ordered bonding information content |
Autocorrelation | GATS2Z | 0.0110 | Geary coefficient of lag 2 weighted by atomic number |
AtomCount | nAtom | 0.0109 | Molecular ID on O atoms |