National laboratories use compound library and artificial intelligence to hone in on potential therapies
The National Cancer Institute RAS Initiative's library of compound fragments is being used to identify molecules that could prevent the novel coronavirus from making copies of itself in infected cells.
Frederick National Laboratory’s Protein Expression Laboratory, also part of the RAS Initiative, purified the two relevant SARS-CoV2 proteins for testing. This cutting-edge technology was developed to better define target vulnerabilities in RAS proteins, drivers of more than 30 percent of human cancers.
FNL scientists are now using the SARS-CoV-2 proteins to screen the roughly 1,200 molecules in the library for any fragments that bind to them. A fragment hit that has been validated to bind to a target protein can be an effective chemical starting point for a drug discovery project. Once finished, they will send the data to Argonne National Laboratory where teams will use machine learning to further examine the fragment hits and identify promising candidates.
The work will then shift back to FNL, where identified compounds will undergo additional testing and refinement to develop them into potential therapies for COVID-19.