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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/cyp2c9-veith

CYP2C9 inhibition.

Created on: July 22, 2024Dataset size: 368 KBNumber of datapoints: 12,092
Public

Tags

ADME

Modalities

MOLECULE

Details

README

Background

The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, the CYP P450 2C9 plays a major role in the oxidation of both xenobiotic and endogenous compounds.

Description of readout

Task Description: Binary Classification. Given a drug SMILES string, predict CYP2C9 inhibition.

Data resource

References: [1] Comprehensive Characterization of Cytochrome P450 Isozyme Selectivity across Chemical Libraries