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

Dataset

tdcommons/cyp2d6-substrate-carbonmangels

CYP2D6 substrate.

Created on: July 22, 2024Dataset size: 27 KBNumber of datapoints: 667
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

CYP2D6 is primarily expressed in the liver. It is also highly expressed in areas of the central nervous system, including the substantia nigra. TDC used a dataset from [1], which merged information on substrates and nonsubstrates from six publications.

Description of readout

Task Description: Binary Classification. Given a drug SMILES string, predict if it is a substrate to the enzyme.

Data resource

References: [1] Selecting relevant descriptors for classification by bayesian estimates: a comparison with decision trees and support vector machines approaches for disparate data sets.

[2] admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties.