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Workshop Material - 3D-e-Chem Structural Cheminformatics Workflows for Computer-Aided Drug Discovery

de Graaf, Chris; Vass, Márton; Kooistra, Albert J.; Verhoeven, Stefan; Ridder, Lars; McGuire, Ross


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  <identifier identifierType="DOI">10.5281/zenodo.1187072</identifier>
  <creators>
    <creator>
      <creatorName>de Graaf, Chris</creatorName>
      <givenName>Chris</givenName>
      <familyName>de Graaf</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-1226-2150</nameIdentifier>
      <affiliation>VU University Amsterdam</affiliation>
    </creator>
    <creator>
      <creatorName>Vass, Márton</creatorName>
      <givenName>Márton</givenName>
      <familyName>Vass</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-1486-0063</nameIdentifier>
      <affiliation>VU University Amsterdam</affiliation>
    </creator>
    <creator>
      <creatorName>Kooistra, Albert J.</creatorName>
      <givenName>Albert J.</givenName>
      <familyName>Kooistra</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-5514-6021</nameIdentifier>
      <affiliation>VU University Amsterdam</affiliation>
    </creator>
    <creator>
      <creatorName>Verhoeven, Stefan</creatorName>
      <givenName>Stefan</givenName>
      <familyName>Verhoeven</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-5821-2060</nameIdentifier>
      <affiliation>Netherlands eScience center Amsterdam</affiliation>
    </creator>
    <creator>
      <creatorName>Ridder, Lars</creatorName>
      <givenName>Lars</givenName>
      <familyName>Ridder</familyName>
      <affiliation>Netherlands eScience center Amsterdam</affiliation>
    </creator>
    <creator>
      <creatorName>McGuire, Ross</creatorName>
      <givenName>Ross</givenName>
      <familyName>McGuire</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-3404-6456</nameIdentifier>
      <affiliation>BioAxis Research Oss</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Workshop Material - 3D-e-Chem Structural Cheminformatics Workflows for Computer-Aided Drug Discovery</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2018</publicationYear>
  <subjects>
    <subject>3D-e-Chem</subject>
    <subject>knime</subject>
    <subject>cheminformatics</subject>
    <subject>Structure-based</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2018-03-02</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/1187072</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="References">10.1021/acs.jcim.6b00686</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="References">10.1002/cmdc.201700754</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.1187071</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://www.opensource.org/licenses/Apache-2.0">Apache License 2.0</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;The workshop at the KNIME user meeting (Berlin 9th of March 2018) &amp;nbsp;is set up to stimulate participants with varying degrees of experience in cheminformatics to learn and apply the different structural cheminformatics tools and workflows developed within the context of the 3D-e-Chem project. You will learn how to construct and apply integrated cheminformatics workflows using the 3D-e-Chem KNIME nodes for the exploitation of G protein-coupled receptor and kinase data (two important pharmaceutical target classes) to obtain useful information for drug discovery.&lt;/p&gt;

&lt;p&gt;Information on the 3D-e-Chem KNIME nodes and workflows can be found online:&lt;/p&gt;

&lt;p&gt;3D-e-Chem GitHub website: &lt;a href="http://3d-e-chem.github.io/"&gt;http://3d-e-chem.github.io/&lt;/a&gt;&lt;/p&gt;</description>
  </descriptions>
</resource>
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