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Table 9 Description of the important features in the consensus model when the cutoff is 50%

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