HIV

Dataset Description

The HIV dataset was introduced by the Drug Therapeutics Program (DTP) AIDS Antiviral Screen, which tested the ability to inhibit HIV replication for over 40,000 compounds. From MoleculeNet.

Task Description

Binary classification. Given a drug SMILES string, predict its activity against HIV virus.

Usage Example

from tdc_ml.single_pred import HTS

data = HTS(name='HIV')

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

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

References

• [1] AIDS Antiviral Screen Data.
• [2] Wu, Zhenqin, et al. “MoleculeNet: a benchmark for molecular machine learning.” Chemical science 9.2 (2018): 513-530.