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Table 3 Molecular descriptors used for recursive partition model development

From: IKKβ inhibitor identification: a multi-filter driven novel scaffold

Descriptor class

 

Descriptors

Structural

2D

MW, Rotlbonds, Hbond acceptor, Hbond Donor

Electrotopological (E-state key)

2D

S_sCH3, S_ssCH2, S_aaCH, S_sssCH, S_tsC, S_dssC, S_aasC, S_sNH2, S_ssNH, S_tN, S_aaN, S_sssN, S_sOH, S_dO, S_ssO, S_sBr

Electronic

2D/3D

Apol, Dipole-mag

Spatial

3D

RadOfGyration, Area, Vm, Density, PMI

Thermodynamic

2D

AlogP98, logP, Molref, Fh2O, Foct

ADME

2D

ADMET_Abos, ADMET_Solu, ADMET_Hepatox, ADMET_CYP2D6, ADMET_PPB