SCENARIOS

Part of EU Open Research Repository
Published December 9, 2024 | Version v1
Dataset Open

Solubility (logS) dataset curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis (SCENARIOS project)

Authors/Creators

Contributors

  • 1. ROR icon NovaMechanics (Cyprus)

Description

A curated and enriched dataset for log-transormed water solubility at 25˚C of small molecules, intended for in silico model development.  The dataset originates from the US EPA EPI Suite, filtered according to Zang et al. (2017). https://doi.org/10.1021/acs.jcim.6b00625. The curated logS dataset comprises 2010 compounds enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME node.

More curated datasets are available via chemPharos: https://db.chempharos.eu/datasets/Datasets.zul

Files

logS.csv

Files (8.4 MB)

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md5:d96e63d9875b65c1bcbb40cc516a876a
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Additional details

Related works

Is documented by
Publication: 10.1007/s11030-025-11196-5 (DOI)
Is source of
Model: https://www.enaloscloud.novamechanics.com/scenarios/logs/ (URL)

Funding

European Commission
SCENARIOS - Strategies for health protection, pollution Control and Elimination of Next generAtion RefractIve Organic chemicals from the Soil, vadose zone and water 101037509

Software

Repository URL
https://enaloscloud.novamechanics.com/EnalosWebApps/titania/