Dataset of small molecules free energy in water (FreeSolv) curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis

A curated and enriched dataset for the hydration free energy in water (FreeSolv) of small molecules, intended for in silico model development. The dataset is retrieved from MoleculeNet. The curated FreeSolv dataset comprises 642 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