Table 3 Descriptors frequently used in the 3-class DILI prediction models.

From: Development of Decision Forest Models for Prediction of Drug-Induced Liver Injury in Humans Using A Large Set of FDA-approved Drugs

Mold2 ID

Descriptor Description

Models

D465

Geary autocorrelation - lag 3/weighted by atomic Sanderson electronegativities

20483

D448

Geary autocorrelation - lag 2/weighted by atomic masses

20396

D504

Moran autocorrelation - lag 2/weighted by atomic polarizabilities

20341

D152

Mean atomic polarizability (scaled on Carbon-SP3 atom)

20245

D457

Geary autocorrelation - lag 3/weighted by atomic van der Waals volumes

20172

D123

Average weight of molecular

20159

D450

Geary autocorrelation - lag 4/weighted by atomic masses

19988

D452

Geary autocorrelation - lag 6/weighted by atomic masses

19987

D144

Mean atomic van der Waals volume (scaled on Carbon atom)

19962

D503

Moran autocorrelation - lag 1/weighted by atomic polarizabilities

19939

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