NeuralBind is a large-scale dataset of Boltz-1x predicted protein–ligand complex structures linked to high-quality activity records from ChEMBL. The dataset contains over 177K binding complexes along with their confidence scores from the Boltz-1x model. It is designed to to complement existing datasets in training machine learning-based scoring functions for binding affinity prediction.
Download: NeuralBind_v0.1.0.tar.gz (compressed archive)
For questions or feedback, please contact Wei-Tse Hsu at wei-tse.hsu@bioch.ox.ac.uk.