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Table 2 Comparison of the selected feature sets for the three types of models

From: Ensemble learning for predicting ex vivo human placental barrier permeability

Category

Linear regression

Random forest

Ensemble method

Autocorrelation

AATSC3v, ATSC2e, GATS8c,

AATSC1c, ATSC3v, GATS1s

AATSC3v, AATSC2i, GATS1s, AATSC1c, MATS2i, GATS5m

Barysz matrix

 

VE1_Dze, VE3_Dzm

 

Detour matrix

VE1_Dt

  

Extended topochemical atom

ETA_BetaP

  

Molecular linear free energy relation

 

MLFER_BH

MLFER_BH

Path counts

R_TpiPCTPC

  

Topological polar surface area

TopoPSA