VDss (Volumn of Distribution at steady state), Lombardo et al.

Dataset Description

The volume of distribution at steady state (VDss) measures the degree of a drug's concentration in body tissue compared to concentration in blood. Higher VD indicates a higher distribution in the tissue and usually indicates the drug with high lipid solubility, low plasma protein binding rate.

Task Description

Regression. Given a drug SMILES string, predict the volume of distribution.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='VDss_Lombardo')

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

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

References

• [1] Lombardo, Franco, and Yankang Jing. “In silico prediction of volume of distribution in humans. Extensive data set and the exploration of linear and nonlinear methods coupled with molecular interaction fields descriptors.” Journal of Chemical Information and Modeling 56.10 (2016): 2042-2052.