Hydration Free Energy, FreeSolv

Dataset Description

The Free Solvation Database, FreeSolv (SAMPL), provides experimental and calculated hydration free energy of small molecules in water. The calculated values are derived from alchemical free energy calculations using molecular dynamics simulations. From MoleculeNet.

Task Description

Regression. Given a drug SMILES string, predict the activity of hydration free energy.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='HydrationFreeEnergy_FreeSolv')

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

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

References

• [1] Mobley, David L., and J. Peter Guthrie. “FreeSolv: a database of experimental and calculated hydration free energies, with input files.” Journal of computer-aided molecular design 28.7 (2014): 711-720.
• [2] Wu, Zhenqin, et al. “MoleculeNet: a benchmark for molecular machine learning.” Chemical science 9.2 (2018): 513-530.