Virtual compound library for high throughput computational drug discovery

University of California San Francisco researchers have launched an updated, publicly available and growing virtual library of over 350 million small molecules, all of which can be synthesized on demand. Combined with high throughput computational protein-docking assays, the tool could speed drug discovery.

In a Nature paper, the UCSF researchers, along with researchers from the University of North Carolina at Chapel Hill, showed that the accuracy of structure-based protein-docking screens increased with the size of the compound library. The authors expect the library to contain over 1 billion molecules by 2020...