Feature Space Selection and Heterogeneous Effect Estimation for Blood-Brain Barrier Permeability: A Random Forest to the Generalized Random Forest Pipeline

Tshemollo Rapolai, Seite Makgai, Mohammad Arashi

Predicting blood-brain barrier (BBB) permeability is critical for central nervous system drug discovery. Using the MoleculeNet BBBP dataset (n = 2039), this study systematically ab…