BELKA: The Big Encoded Library for Chemical Assessment

Ian K Quigley, Andrew Blevins, Brayden J Halverson, Nate Wilkinson

Keywords: drug discovery, chemistry, biology

TL;DR: We made 3.6B physical measurements of small molecules binding to target proteins in order to accelerate prediction in drug discovery.

Abstract:

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

Submission Number: 12