Βlood-brain barrier (ΒΒΒ) permeability dataset curated and enriched using the Enalos tools for machine learning analysis

A curated and enriched dataset for the blood-brain barrier (ΒΒΒ) permeability of small molecules, intended for in silico model development. The dataset originates from the study of Meng et al. (2021) https://doi.org/10.1038/s41597-021-01069-5. The curated BBB dataset comprises 7807 compounds enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME node. Compounds are classified as either “permeable (BBB+)” - Class 1 or “non-permeable (BBB-)” - Class 0. More curated datasets are available via chemPharos: https://db.chempharos.eu/datasets/Datasets.zul