SARSCoV2 Vitro Touret

Dataset Description

An in-vitro screen of the Prestwick chemical library composed of 1,480 approved drugs in an infected cell-based assay. From MIT AiCures.

Task Description

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

Usage Example

from tdc_ml.single_pred import HTS

data = HTS(name='SARSCoV2_Vitro_Touret')

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

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

References

• [1] Touret, F., Gilles, M., Barral, K. et al. In vitro screening of a FDA approved chemical library reveals potential inhibitors of SARS-CoV-2 replication. Sci Rep 10, 13093 (2020).
• [2] MIT AI Cures.