Understanding of COVID-19 target-ligand interactions represents a key challenge, particularly in observing the interactions in vitro. To combat this, the COVID-19 Docking Server was developed. It is a web server that predicts binding modes between COVID-19 targets and ligands (small molecules, peptides, antibodies, etc).

In a very short time, many proteins essential to SARS-CoV-2 have been discovered by researchers in China, including the main protease and spike protein in binding with angiotensin-converting enzyme 2 (ACE2) (this is the primary mode of entry that SARS-CoV-2 uses when initiating cell entry).

As of May 2020, 181 structures were released in the Protein Data Bank, which were related to 11 different kinds of SARS-CoV-2 proteins.

Structures of the other proteins remain unknown, so the modeled structures of SARS-CoV-2 in the dock server are based on the homologous structures of SARS-CoV, due to high amino acid identity between the two coronaviruses (77.2%).