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/hia-hou

Human intestinal absorption readout.

Created on: July 22, 2024Dataset size: 25 KBNumber of datapoints: 578
Public

Tags

ADME

Modalities

MOLECULE

Related benchmarks

2024-07-22

Details

README

Background

When a drug is orally administered, it needs to be absorbed from the human gastrointestinal system into the bloodstream of the human body. This ability of absorption is called human intestinal absorption (HIA) and it is crucial for a drug to be delivered to the target.

Description of readout

Task Description: Binary classification. Given a drug SMILES string, predict the activity of HIA.

Data resource

Reference: Hou T et al. ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification. J Chem Inf Model. 2007;47(1):208-218.