Title: HADDOCK screening against the COVID-19 RNA dependent RNA polymerase (RdRp)
Type Dataset P. I. Koukos, M. Réau, A. M. J. J. Bonvin (2020): HADDOCK screening against the COVID-19 RNA dependent RNA polymerase (RdRp). Zenodo. Dataset. https://zenodo.org/record/3929449
Links
- Item record in Zenodo
- Digital object URL
Summary
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 RNA dependent RNA polymerase (RdRp) that plays an essential role in the virus replication process by screening ~2000 approved drugs (and 6 experimental ones) against this particular protein.
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:
Mpro: Shape-based assay Mpro: Pharmacophore-based assay ACE2More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.
More information
- DOI: 10.5281/zenodo.3929449
- Language: en
Subjects
- Docking, Virtual Screening, HADDOCK, COVID-19
Dates
- Publication date: 2020
- Issued: July 03, 2020
Rights
- https://creativecommons.org/publicdomain/zero/1.0/legalcode Creative Commons Zero v1.0 Universal
- info:eu-repo/semantics/openAccess Open Access
Funding Information
| Awardnumber | Awarduri | Funderidentifier | Funderidentifiertype | Fundername |
|---|---|---|---|---|
| 823830 | info:eu-repo/grantAgreement/EC/H2020/823830/ | 10.13039/100010661 | Crossref Funder ID | European Commission |
| 777536 | info:eu-repo/grantAgreement/EC/H2020/777536/ | 10.13039/100010661 | Crossref Funder ID | European Commission |
Format
electronic resource
Relateditems
| Description | Item type | Relationship | Uri |
|---|---|---|---|
| IsVersionOf | https://doi.org/10.5281/zenodo.3929448 | ||
| IsPartOf | https://zenodo.org/communities/bioexcel | ||
| IsPartOf | https://zenodo.org/communities/covid-19 | ||
| IsPartOf | https://zenodo.org/communities/covid19-structure-hub | ||
| IsPartOf | https://zenodo.org/communities/zenodo |