Dataset Open Access
P. I. Koukos;
M. Réau;
A. M. J. J. Bonvin
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <identifier identifierType="DOI">10.5281/zenodo.3929446</identifier> <creators> <creator> <creatorName>P. I. Koukos</creatorName> <affiliation>Utrecht University</affiliation> </creator> <creator> <creatorName>M. Réau</creatorName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-3862-8990</nameIdentifier> <affiliation>Utrecht University</affiliation> </creator> <creator> <creatorName>A. M. J. J. Bonvin</creatorName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7369-1322</nameIdentifier> <affiliation>Utrecht University</affiliation> </creator> </creators> <titles> <title>HADDOCK pharmacophore-based screening against the COVID-19 main protease (Mpro)</title> </titles> <publisher>Zenodo</publisher> <publicationYear>2020</publicationYear> <subjects> <subject>Docking</subject> <subject>Virtual Screening</subject> <subject>HADDOCK</subject> <subject>COVID-19</subject> </subjects> <dates> <date dateType="Issued">2020-07-03</date> </dates> <language>en</language> <resourceType resourceTypeGeneral="Dataset"/> <alternateIdentifiers> <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3929446</alternateIdentifier> </alternateIdentifiers> <relatedIdentifiers> <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3929445</relatedIdentifier> <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/bioexcel</relatedIdentifier> <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/covid-19</relatedIdentifier> <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/covid19-structure-hub</relatedIdentifier> <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/zenodo</relatedIdentifier> </relatedIdentifiers> <version>1.0.0</version> <rightsList> <rights rightsURI="https://creativecommons.org/publicdomain/zero/1.0/legalcode">Creative Commons Zero v1.0 Universal</rights> <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights> </rightsList> <descriptions> <description descriptionType="Abstract"><p>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.</p> <p>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.</p> <p>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.</p> <p>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:</p> <ul> <li><a href="https://zenodo.org/record/3929438">Mpro: Shape-based assay</a></li> <li><a href="https://zenodo.org/record/3929463">ACE2</a></li> <li><a href="https://zenodo.org/record/3929449">RdRp</a></li> </ul> <p>More information about this screen along with interactive visualisations of the top compounds can be found on our website <a href="https://bonvinlab.org/covid/">bonvinlab.org</a>.</p></description> </descriptions> <fundingReferences> <fundingReference> <funderName>European Commission</funderName> <funderIdentifier funderIdentifierType="Crossref Funder ID">10.13039/501100000780</funderIdentifier> <awardNumber awardURI="info:eu-repo/grantAgreement/EC/H2020/823830/">823830</awardNumber> <awardTitle>BioExcel-2 Centre of Excellence for Computational Biomolecular Research</awardTitle> </fundingReference> <fundingReference> <funderName>European Commission</funderName> <funderIdentifier funderIdentifierType="Crossref Funder ID">10.13039/501100000780</funderIdentifier> <awardNumber awardURI="info:eu-repo/grantAgreement/EC/H2020/777536/">777536</awardNumber> <awardTitle>Integrating and managing services for the European Open Science Cloud</awardTitle> </fundingReference> </fundingReferences> </resource>
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