Guidelines for Method ComparisonRead the first pre-print from the Small Molecule Steering Committee

This dataset has not yet been certified by approved reviewers. It may contain issues related to data completeness and quality.

Dataset

tdcommons/clearance-microsome-az

Microsomal intrinsic clearance.

Created on: July 22, 2024Dataset size: 40 KBNumber of datapoints: 1,102
Public

Tags

ADME

Modalities

MOLECULE

Details

README

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.