Molecular Sciences Software Institute leads design of open-source repository for COVID-19 drug-delivery simulation data
The Molecular Sciences Software Institute (MolSSI), based in Virginia Tech’s Corporate Research Center, has launched an open-source website that will allow biomolecular scientists from around the world to share computer-aided drug-testing simulations targeting the protein at the center of COVID-19.
“The nature of this pandemic requires rapid and flexible response. This repository, and the data within, are designed to get the information out quickly. Researchers really wanted to get their data out in front of other scientists even though it had not necessarily been through the peer review process yet,” said T. Daniel Crawford, lead director of the institute and a University Distinguished Professor in the Department of Chemistry, part of the Virginia Tech College of Science.
Under the leadership of Teresa Head-Gordon, a MolSSI co-director and a professor of chemistry, bioengineering, and chemical and biomolecular engineering at the University of California, Berkeley, the MolSSI team started work on the COVID-19 website about a month ago, after scores of scientists began discussing ways to share simulation modeling data they had on the coronavirus.
The hub allows biomolecular researchers to compare computational models of the COVID-19 virus and to share what findings the scientists have made on drug delivery to the host protein of the SARS-CoV-2 virus. “If we’re all trying to act fast, we’ll want to focus on a certain class of drugs that are repurposed, they’ve already been through clinical trials for other diseases or related viruses,” Head-Gordon said. “You have known molecules, and you want to see if there are places on the target protein that you can disrupt.”
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