Background

As a membrane separating circulating blood and brain extracellular fluid, the blood-brain barrier (BBB) is the protection layer that blocks most foreign drugs. Thus the ability of a drug to penetrate the barrier to deliver to the site of action forms a crucial challenge in development of drugs for central nervous system From MoleculeNet.

Description of readout

Task Description: Binary classification. Given a drug SMILES string, predict the activity of BBB.

Data resource

Reference: [1] A Bayesian approach to in silico blood-brain barrier penetration modeling.

[2] MoleculeNet: a benchmark for molecular machine learning.