NERSCPowering Scientific Discovery for 50 Years

Large Scale Docking for COVID-19


John Irwin builds ultra-large libraries for docking and ligand discovery at UCSF

Investigator: John Irwin
Affiliation: University of California, San Francisco

The aim of this project is to build 3D databases of commercially available molecules and dock them into the binding site of COVID-19 target proteins. The database will be ranked best-to-worst, and top-scoring molecules will be prioritized for purchase and experimental testing. This method allows us to consult thousands of times more chemistry for ligand discovery that is possible using traditional methods.

About NERSC and Berkeley Lab
The National Energy Research Scientific Computing Center (NERSC) is a U.S. Department of Energy Office of Science User Facility that serves as the primary high performance computing center for scientific research sponsored by the Office of Science. Located at Lawrence Berkeley National Laboratory, NERSC serves almost 10,000 scientists at national laboratories and universities researching a wide range of problems in climate, fusion energy, materials science, physics, chemistry, computational biology, and other disciplines. Berkeley Lab is a DOE national laboratory located in Berkeley, California. It conducts unclassified scientific research and is managed by the University of California for the U.S. Department of Energy. »Learn more about computing sciences at Berkeley Lab.