scikit-fingerprints/MoleculeNet_BACE

MoleculeNet BACE BACE dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through scikit-fingerprints library. The task is to predict binding results for a set of inhibitors of humanβ-secretase 1 (BACE-1). Characteristic Description Tasks 1 Task type classification Total samples 1513 Recommended split scaffold Recommended metric AUROC References [1] Govindan Subramanian et al. "Computational Modeling of β-Secretase 1… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_BACE.