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 | Â | VE1_Dze, VE3_Dzm | Â |
Detour matrix | VE1_Dt | Â | Â |
Extended topochemical atom | ETA_BetaP | Â | Â |
Molecular linear free energy relation | Â | MLFER_BH | MLFER_BH |
Path counts | R_TpiPCTPC | Â | Â |
Topological polar surface area | TopoPSA | Â | Â |