Details

Background

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 binidng rate.

Description of readout

Task Description: Regression. Given a drug SMILES string, predict the volume of distributon.

Data resource

Reference: [1] 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