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An Explainable Machine Learning Framework for Predicting Blood-Brain Barrier Permeability Using Molecular Descriptors

arXiv · AI, language, vision and robotics · article · Sep 9, 2026 · UTC

Blood-brain barrier (BBB) permeability is a critical determinant in the development of central nervous system therapeutics because it directly influences the ability of drug candidates to reach their target sites within the brain. In this study, an explainable machine learning framework was developed to predict BBB permeability using molecular descriptors generated from the MoleculeNet BBBP dataset with the RDKit cheminformatics toolkit. Fifteen physicochemical descriptors extracted from 2,039 compounds were used to train four supervised machine learning algorithms, including Logistic Regressi

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