Background

Drug clearance is defined as the volume of plasma cleared of a drug over a specified time period and it measures the rate at which the active drug is removed from the body. This is a dataset curated from ChEMBL database containing experimental results on intrinsic clearance, deposited from AstraZeneca. It contains clearance measures from two experiments types, hepatocyte and microsomes. As many studies [2] have shown various clearance outcomes given these two different types, we separate them.

Description of readout

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

Data resource

References: [1] Experimental in vitro Dmpk and physicochemical data on a set of publicly disclosed compounds

[2] Mechanistic insights from comparing intrinsic clearance values between human liver microsomes and hepatocytes to guide drug design.