Dataset Open Access
P. I. Koukos;
M. Réau;
A. M. J. J. Bonvin
<?xml version='1.0' encoding='utf-8'?> <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:adms="http://www.w3.org/ns/adms#" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dct="http://purl.org/dc/terms/" xmlns:dctype="http://purl.org/dc/dcmitype/" xmlns:dcat="http://www.w3.org/ns/dcat#" xmlns:duv="http://www.w3.org/ns/duv#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:frapo="http://purl.org/cerif/frapo/" xmlns:geo="http://www.w3.org/2003/01/geo/wgs84_pos#" xmlns:gsp="http://www.opengis.net/ont/geosparql#" xmlns:locn="http://www.w3.org/ns/locn#" xmlns:org="http://www.w3.org/ns/org#" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:prov="http://www.w3.org/ns/prov#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:schema="http://schema.org/" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:vcard="http://www.w3.org/2006/vcard/ns#" xmlns:wdrs="http://www.w3.org/2007/05/powder-s#"> <rdf:Description rdf:about="https://doi.org/10.5281/zenodo.3929446"> <rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/> <dct:type rdf:resource="http://purl.org/dc/dcmitype/Dataset"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.5281/zenodo.3929446</dct:identifier> <foaf:page rdf:resource="https://doi.org/10.5281/zenodo.3929446"/> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>P. I. Koukos</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>Utrecht University</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0002-3862-8990"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">0000-0002-3862-8990</dct:identifier> <foaf:name>M. Réau</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>Utrecht University</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0001-7369-1322"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">0000-0001-7369-1322</dct:identifier> <foaf:name>A. M. J. J. Bonvin</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>Utrecht University</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:title>HADDOCK pharmacophore-based screening against the COVID-19 main protease (Mpro)</dct:title> <dct:publisher> <foaf:Agent> <foaf:name>Zenodo</foaf:name> </foaf:Agent> </dct:publisher> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2020</dct:issued> <dcat:keyword>Docking</dcat:keyword> <dcat:keyword>Virtual Screening</dcat:keyword> <dcat:keyword>HADDOCK</dcat:keyword> <dcat:keyword>COVID-19</dcat:keyword> <frapo:isFundedBy rdf:resource="info:eu-repo/grantAgreement/EC/H2020/823830/"/> <schema:funder> <foaf:Organization> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">10.13039/501100000780</dct:identifier> <foaf:name>European Commission</foaf:name> </foaf:Organization> </schema:funder> <frapo:isFundedBy rdf:resource="info:eu-repo/grantAgreement/EC/H2020/777536/"/> <schema:funder> <foaf:Organization> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">10.13039/501100000780</dct:identifier> <foaf:name>European Commission</foaf:name> </foaf:Organization> </schema:funder> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2020-07-03</dct:issued> <dct:language rdf:resource="http://publications.europa.eu/resource/authority/language/ENG"/> <owl:sameAs rdf:resource="https://zenodo.org/record/3929446"/> <adms:identifier> <adms:Identifier> <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://zenodo.org/record/3929446</skos:notation> <adms:schemeAgency>url</adms:schemeAgency> </adms:Identifier> </adms:identifier> <dct:isVersionOf rdf:resource="https://doi.org/10.5281/zenodo.3929445"/> <dct:isPartOf rdf:resource="https://zenodo.org/communities/bioexcel"/> <dct:isPartOf rdf:resource="https://zenodo.org/communities/covid-19"/> <dct:isPartOf rdf:resource="https://zenodo.org/communities/covid19-structure-hub"/> <dct:isPartOf rdf:resource="https://zenodo.org/communities/zenodo"/> <owl:versionInfo>1.0.0</owl:versionInfo> <dct:description><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></dct:description> <dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/PUBLIC"/> <dct:accessRights> <dct:RightsStatement rdf:about="info:eu-repo/semantics/openAccess"> <rdfs:label>Open Access</rdfs:label> </dct:RightsStatement> </dct:accessRights> <dcat:distribution> <dcat:Distribution> <dct:license rdf:resource="https://creativecommons.org/publicdomain/zero/1.0/legalcode"/> <dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.3929446"/> </dcat:Distribution> </dcat:distribution> <dcat:distribution> <dcat:Distribution> <dcat:accessURL>https://doi.org/10.5281/zenodo.3929446</dcat:accessURL> <dcat:byteSize>10730281688</dcat:byteSize> <dcat:downloadURL>https://zenodo.org/record/3929446/files/mpro_pharmacophore.tar.xz</dcat:downloadURL> <dcat:mediaType>application/x-tar</dcat:mediaType> </dcat:Distribution> </dcat:distribution> </rdf:Description> <foaf:Project rdf:about="info:eu-repo/grantAgreement/EC/H2020/823830/"> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">823830</dct:identifier> <dct:title>BioExcel-2 Centre of Excellence for Computational Biomolecular Research</dct:title> <frapo:isAwardedBy> <foaf:Organization> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">10.13039/501100000780</dct:identifier> <foaf:name>European Commission</foaf:name> </foaf:Organization> </frapo:isAwardedBy> </foaf:Project> <foaf:Project rdf:about="info:eu-repo/grantAgreement/EC/H2020/777536/"> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">777536</dct:identifier> <dct:title>Integrating and managing services for the European Open Science Cloud</dct:title> <frapo:isAwardedBy> <foaf:Organization> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">10.13039/501100000780</dct:identifier> <foaf:name>European Commission</foaf:name> </foaf:Organization> </frapo:isAwardedBy> </foaf:Project> </rdf:RDF>
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