Dataset Open Access

HADDOCK pharmacophore-based screening against the COVID-19 main protease (Mpro)

P. I. Koukos; M. Réau; A. M. J. J. Bonvin

The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process.

One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use.

Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the SARS-CoV-2 main protease (3CLpro) that plays an essential role in the virus replication process by screening ~2000 approved drugs (and 6 experimental ones) against this particular protein using a pharmacophore-based assay.

This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations:

More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.

Files (10.7 GB)
Name Size
mpro_pharmacophore.tar.xz
md5:307f4ce285e402fa7788cf26ab260535
10.7 GB Download
193
3
views
downloads
All versions This version
Views 193193
Downloads 33
Data volume 32.2 GB32.2 GB
Unique views 156156
Unique downloads 33

Share

Cite as