PAMPA Permeability, NCATS

Dataset Description

PAMPA (parallel artificial membrane permeability assay) is a commonly employed assay to evaluate drug permeability across the cellular membrane. PAMPA is a non-cell-based, low-cost and high-throughput alternative to cellular models. Although PAMPA does not model active and efflux transporters, it still provides permeability values that are useful for absorption prediction because the majority of drugs are absorbed by passive diffusion through the membrane.

Task Description

Binary classification. Given a compound's SMILES string, predict whether it has high permeability (1) or low-to-moderate permeability (0) in PAMPA assay.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='PAMPA_NCATS')

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

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

References

• [1] Siramshetty, V.B., Shah, P., et al. “Validating ADME QSAR Models Using Marketed Drugs.” SLAS Discovery 2021 Dec;26(10):1326-1336.