AMES Mutagenicity

Dataset Description

Mutagenicity means the ability of a drug to induce genetic alterations. Drugs that can cause damage to the DNA can result in cell death or other severe adverse effects. Nowadays, the most widely used assay for testing the mutagenicity of compounds is the Ames experiment which was invented by a professor named Ames. The Ames test is a short-term bacterial reverse mutation assay detecting a large number of compounds which can induce genetic damage and frameshift mutations. The dataset is aggregated from four papers

Task Description

Binary classification. Given a drug SMILES string, predict whether it is mutagenic (1) or not mutagenic (0).

Usage Example

from tdc_ml.single_pred import Tox

data = Tox(name='AMES')

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

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

References

• [1] Xu, Congying, et al. “In silico prediction of chemical Ames mutagenicity.” Journal of chemical information and modeling 52.11 (2012): 2840-2847.