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

Dataset

tdcommons/ppbr-az

Plasma protein binding rate.

Created on: July 22, 2024Dataset size: 67 KBNumber of datapoints: 2,790
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

Related benchmarks

2024-07-22

Details

README

Background

The human plasma protein binding rate (PPBR) is expressed as the percentage of a drug bound to plasma proteins in the blood. This rate strongly affect a drug's efficiency of delivery. The less bound a drug is, the more efficiently it can traverse and diffuse to the site of actions. From a ChEMBL assay deposited by AstraZeneca.

Description of readout

Task Description: Regression. Given a drug SMILES string, predict the rate of PPBR.

Data resource

Reference: [1] Experimental in vitro Dmpk and physicochemical data on a set of publicly disclosed compounds