BELKA: The Big Encoded Library for Chemical Assessment

Small molecule drugs are often discovered using a brute force physical search,wherein scientists test for interactions between candidate drugs and their proteintargets in a laboratory setting. As druglike chemical space is large (10^60), moreefficient methods to search through this space are desirable. To enable the discoveryand application of such methods, we generated the Big Encoded Library forChemical Assessment (BELKA), roughly 3.6B physical binding measurementsbetween 133M small molecules and 3 protein targets using DNA-encoded chemicallibrary technology. We hope this dataset encourages the community to exploremethods to represent small molecule chemistry and predict likely binders usingchemical and protein target structure.