🧠 ML pipeline predicting CNS Blood-Brain Barrier permeability — 60+ RDKit descriptors, 6 classifiers (AUC ~0.93), SHAP explainability, mechanistic Kp,uu,brain framework & PBPK ODE simulation. Trained on B3DB and BBBP benchmark.
python machine-learning cheminformatics jupyter-notebook xgboost drug-discovery rdkit pharmacokinetics pbpk colab-notebook shap blood-brain-barrier cns-drugs
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Updated
Feb 24, 2026 - Jupyter Notebook