Table 3 Summary of most relevant features for ADME prediction
From: Understanding predictions of drug profiles using explainable machine learning models
HLM | RLM | hPPB | rPPB | MDR1 | Sol | |
|---|---|---|---|---|---|---|
logP Crippen | x | x | x | x | x | x |
TPSA | x | x | x | |||
MR Crippen | x | |||||
Autocorr. | x | x | x | x | x | x |
PEOE_VSA | x | x | x | x | x | |
logP VSA | x | x | x | x | x | |
MR_VSA | x | x | x | x | x | x |
Kappa | x | |||||
MQN | x | x | x | x | ||
Chi | x | x | ||||
Hall-Kier | x | x | ||||
Aliph. HC | x | |||||
Sat. HC | x | x | ||||
Fraction CSP | x | x | x | |||
PMI | x |