Details

Background

Lipophilicity measures the ability of a drug to dissolve in a lipid (e.g. fats, oils) environment. High lipophilicity often leads to high rate of metabolism, poor solubility, high turn-over, and low absorption. From MoleculeNet.

Description of readout

Task Description: Regression. Given a drug SMILES string, predict the activity of lipophilicity.

Data resource

Reference:

• AstraZeneca. Experimental in vitro Dmpk and physicochemical data on a set of publicly disclosed compounds (2016)

• Wu, Zhenqin, et al. “MoleculeNet: a benchmark for molecular machine learning.” Chemical science 9.2 (2018): 513-530.