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ASAP Discovery x OpenADMET CompetitionTake part in the first prospective benchmark on Polaris.

Dataset

tdcommons/cyp2d6-veith

CYP2D6 inhibition.

Created on: July 22, 2024Dataset size: 399 KBNumber of datapoints: 13,130
Public

Status

Uncertified

This artifact has not been certified by approved reviewers. It may contain issues related to data quality.

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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, CYP2D6 is primarily expressed in the liver. It is also highly expressed in areas of the central nervous system, including the substantia nigra.

Description of readout

Task Description: Binary Classification. Given a drug SMILES string, predict CYP2D6 inhibition.

Data resource

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