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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/solubility-aqsoldb

Aqeuous solubility.

Created on: July 22, 2024Dataset size: 431 KBNumber of datapoints: 9,982
Public

Tags

ADME

Modalities

MOLECULE

Details

README

Background

Aqeuous solubility measures a drug's ability to dissolve in water. Poor water solubility could lead to slow drug absorptions, inadequate bioavailablity and even induce toxicity. More than 40% of new chemical entities are not soluble.

Description of readout

Task Description: Regression. Given a drug SMILES string, predict the activity of solubility.

Data resource

Reference: [1] AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds