SARS-CoV-2 3CL Protease, Diamond.

Dataset Description

A large XChem crystallographic fragment screen against SARS-CoV-2 main protease at high resolution. From MIT AiCures.

Task Description

Binary classification. Given a drug SMILES string, predict its activity against SARSCoV2 3CL Protease

Usage Example

from tdc_ml.single_pred import HTS

data = HTS(name='SARSCoV2_3CLPro_Diamond')

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

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

References

• [1] Diamond Light Source
• [2] MIT AI Cures.