The portal houses a wealth of data LLNL scientists have gathered from their ongoing COVID-19 molecular design projects, particularly the computer-based “virtual” screening of small molecules and designed antibodies for interactions with the SARS-CoV-2 virus for drug design purposes. The data is queryable by criteria such as chemical structure and binding probability scores, so outside researchers can easily locate relevant data for their own work.
Specifically, the initial data release includes predicted antibody sequences and homology models of viral proteins from the viral genome, small molecule compounds from public sources, viral protein targets and co-complexes of small molecule binding to viral proteins with predicted scores from binding energy and machine learning models. Predictions of drug safety and pharmacokinetics (how compounds distribute in the body) will be released in version two of the portal. Most results can be queried by chemical compound or protein and can be filtered by functional group or prediction scores. The portal is based on a system developed through a collaboration with the American Heart Association.
The portal will be regularly updated and will, in a few months, provide the results of experiments performed at the Laboratory on the effectiveness of small molecules and antibodies against SARS-CoV-2. This information will accelerate the discovery of both therapeutic antibodies and antiviral drugs to fight the COVID 19 epidemic