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.
MoleculeNet BACE
BACE dataset [[1]](#1), part of MoleculeNet [[2]](#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).
References
<a id="1">[1]</a> Govindan Subramanian et al. "Computational Modeling of β-Secretase 1 (BACE-1) Inhibitors Using Ligand Based Approaches" J. Chem. Inf. Model. 2016, 56, 10, 1936–1949 https://pubs.acs.org/doi/10.1021/acs.jcim.6b00290
<a id="2">[2]</a> Wu, Zhenqin, et al. "MoleculeNet: a benchmark for molecular machine learning." Chemical Science 9.2 (2018): 513-530 https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a