Quantum computing aids in the discovery of COVID-19 medications
In the ongoing fight against the coronavirus pandemic, researchers at the Oak Ridge National Laboratory (ORNL) are leveraging the power of supercomputers to accelerate the drug discovery process.
The ORNL's Computational Chemistry and Nanomaterial Sciences Group is at the forefront of this initiative, utilising two of the world's most powerful supercomputers – the ORNL Summit IBM GPU-based system, ranked as the #2 fastest supercomputer globally, and the Stampede2 supercomputer, ranked #35 globally and #3 in U.S. academia.
The Summit system has performed approximately 2.07 million physical docking calculations on a smaller database and an astounding 2.4 billion docking calculations with the Enamine REAL database of compounds. These computations are based on a structural model of the target protein's atoms, aiming to cast a wide net over entire databases of millions of compounds that have already passed regulatory approval.
Computer time on both Summit and Stampede2 was granted by the HPC Covid-19 Consortium. The process, referred to as a "supercomputer-driven pipeline for in silico drug discovery," is supported by various funding bodies, including the DOE Office of Science's National Virtual Biotechnology Laboratory, the Alabama Supercomputer Authority, the National Institutes of Health, a National Science Foundation Graduate Research Fellowship, the Cancer Research Informatics Shared Resource Facility of the University of Kentucky Markey Cancer Center, and the University of Kentucky's Center for Computational Sciences (CCS) high-performance computing resources.
The research project, among others studying COVID-19, is also backed by the Coronavirus CARES Act. Jeremy Smith, who leads the more recent work with the drug discovery pipeline at ORNL, is spearheading this groundbreaking research.
As the search results do not provide the name of the group of researchers from ORNL using the ZINC database for potential drug discovery against SARS-CoV-2, further details about the specific researchers involved remain to be disclosed. However, it is known that the team plans to investigate 15 spike protein clusters and refine the binding energies of 150 protein ligand complexes in the pipeline study.
The research was published in the Journal of Chemical Information and Modeling with the DOI 10.1021/acs.jcim.0c01010. As successful vaccines targeting the coronavirus's spike protein are driving down global infection rates, this supercomputer-driven approach could potentially pave the way for new treatments and further progress in the battle against COVID-19.
To date, nearly four million people have died from COVID-19, and over 180 million people have been infected since December 2019. The ongoing efforts of researchers like those at ORNL offer hope for a future where the impact of this pandemic is significantly reduced.
