Drug Design Data Resource Grand Challenge 4 Dataset: BACE1

Drug Design Data Resource Grand Challenge 4 Dataset: BACE1

Beta-Secretase 1 (BACE) is a transmembrane aspartic-acid protease human protein encoded by the BACE1 gene. BACE is essential for the generation of beta-amyloid peptide in neural tissue, a component of amyloid plaques widely believed to be critical in the development of Alzheimer's, rendering BACE an attractive therapeutic target for this devastating disease. The BACE dataset provided herein comprises small molecule inhibitors across a three order of magnitude (nM to μM) range of IC50s along with previously undisclosed crystallographic structures. Specifically, we provide 154 BACE inhibitors for affinity, 20 for pose, and 34 for free energy prediction. This dataset was kindly provided by Novartis.