B3clf: Blood-Brain Barrier Classifiers

The blood-brain barrier (BBB) protects and regulations the microvasculature in the central nervous system (CNS) by inhibiting the transportation or passage of toxins and pathogens from the blood. Because of its resistance to exogenous compounds, the BBB also poses a challenge for the delivery of neuroactive molecules (i.e. drugs) into the CNS. Understanding small molecules' BBB permeability is therefore vital for CNS drug discovery, and should be considered at an early stage in the drug-development pipeline to avoid costly late-stage failures.

B3clf uses data from 7407 molecules, taken from our curated dataset, B3DB. It supports 24 different models, with four different classification algorithms (dtree for decision trees, logreg for logistical regression, knn for KNN, xgb for XGBoost) and six resampling strategies (classic_RandUndersampling, classic_SMOTE, borderline_SMOTE, k-means_SMOTE, classic_ADASYN, and common for no resampling).