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CAS curates dataset of antiviral compound leads with potential activity against COVID-19

Open-access collection contains nearly 50,000 chemical compounds from the CAS Registry

by Linda Wang
April 3, 2020

To help accelerate the development of antiviral therapies against COVID-19, CAS, a division of the American Chemical Society, has curated a dataset of nearly 50,000 chemical substances with known or potential antiviral activity that could serve as potential leads. The dataset, which CAS has made publicly available through open access, was curated from the CAS Registry of more than 160 million chemical substances.

“We have this wealth of knowledge that we’re sitting on—these databases in science that we’ve built for the last 113 years—and we want to open up key parts of it to help accelerate treatments and/or vaccines to COVID-19,” says Michael Dennis, vice president for innovation at CAS.

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Dennis says that the idea for this dataset came out of two tables in a recent publication by CAS in ACS Central Science that included antiviral and small molecules with potential therapeutic applications against COVID-19. The article has already received more than 200,000 views, and CAS wanted to expand this resource.

Using SciFindern and other tools, algorithms, and models, “we started compiling a list of 100-plus compounds with known antiviral activity as reported in the literature,” such as remdesivir, Dennis says. “We then found many similar compounds and distilled them down to 50,000 candidate compounds by biological activity, such as anti-infective agents, respiratory systems agents, and enzyme inhibitors.”

CAS has also deposited this dataset to the Allen Institute for AI’s COVID-19 Open Research Dataset (CORD-19) to support the recent White House Office Science and Technology Policy call to action to support COVID-19 research for treatments and vaccines.

Dennis says this is the first of several datasets that CAS is curating to help with the discovery of new treatments for COVID-19.

CAS President Manuel Guzman says that “CAS is fully committed to leveraging our content, technology and expertise in every way possible” to support researchers and health-care professionals on the front lines of fighting this disease.”



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