BBB (Blood-Brain Barrier), Martins et al.

Dataset Description

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.

Task Description

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

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='BBB_Martins')

# Access the data
df = data.get_data()
print(df.head())

# Get train/val/test splits
split = data.get_split()
print(split)

References

• [1] Martins, Ines Filipa, et al. “A Bayesian approach to in silico blood-brain barrier penetration modeling.” Journal of chemical information and modeling 52.6 (2012): 1686-1697.
• [2] Wu, Zhenqin, et al. “MoleculeNet: a benchmark for molecular machine learning.” Chemical science 9.2 (2018): 513-530.