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

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