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Table 2 The molecular descriptors that were used in modeling process

From: ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

Descriptor type

Description

Number

Constitution

Constitutional descriptors

30

Topology

Topological descriptors

35

Connectivity

Connectivity indices

44

E-state

E-state descriptors

79

Kappa

Kappa shape descriptors

7

Basak

Basak information indices

21

Burden

Burden descriptors

64

Autocorrelation

Morgan autocorrelation

32

Charge

Charge descriptors

25

Property

Molecular property

6

FP2

A path-based fingerprint which indexes small molecule fragments based on linear segments of up to 7 atoms

2048

MACCS

MACCS keys

167

ECFP2

An ECFP feature represents a circular substructure around a center atom with diameter is 1

2048

ECFP4

An ECFP feature represents a circular substructure around a center atom with diameter is 2

2048

ECFP6

An ECFP feature represents a circular substructure around a center atom with diameter is 3

2048