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2018-12-13 - Participant files are now available on the "Data Download" page. You must be logged in first to access the files.
2018-10-11 - An update was made to the Challenge submission instructions for Stage 1B. Also, for Stage 1B, when appropriate, please select your protocol from Stage 1A rather than reuploading a new protocol file.Challenge submission instructions are available. Example and template files are also available.
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 tissue1, 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 disease2.
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.
A description of the assay conditions employed for GC4 BACE affinity data generation can be found in the following reference3.
A detailed description of the crystallization conditions employed for GC4 BACE crystal structure generation can be found in the supplementary material of the following reference4.