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Feature Space Selection and Heterogeneous Effect Estimation for Blood-Brain Barrier Permeability: A Random Forest to the Generalized Random Forest Pipeline
Predicting blood-brain barrier (BBB) permeability is critical for central nervous system drug discovery. Using the MoleculeNet BBBP dataset (n = 2039), this study systematically ablates molecular feature spaces to isolate featurisation from model architecture. We evaluate three feature families (Mor
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