Poster Open Access

3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine

Verhoeven, Stefan; Vass, Marton; de Esch, Iwan; Leurs, Rob; Lusher, Scott; Vriend, Gerrrit; Ritschel, Tina; de Graaf, Chris; McGuire, Ross


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  <identifier identifierType="DOI">10.5281/zenodo.47208</identifier>
  <creators>
    <creator>
      <creatorName>Verhoeven, Stefan</creatorName>
      <givenName>Stefan</givenName>
      <familyName>Verhoeven</familyName>
      <affiliation>Netherlands eScience Center</affiliation>
    </creator>
    <creator>
      <creatorName>Vass, Marton</creatorName>
      <givenName>Marton</givenName>
      <familyName>Vass</familyName>
      <affiliation>Vrije Universiteit Amsterdam</affiliation>
    </creator>
    <creator>
      <creatorName>de Esch, Iwan</creatorName>
      <givenName>Iwan</givenName>
      <familyName>de Esch</familyName>
      <affiliation>Vrije Universiteit Amsterdam</affiliation>
    </creator>
    <creator>
      <creatorName>Leurs, Rob</creatorName>
      <givenName>Rob</givenName>
      <familyName>Leurs</familyName>
      <affiliation>Vrije Universiteit Amsterdam</affiliation>
    </creator>
    <creator>
      <creatorName>Lusher, Scott</creatorName>
      <givenName>Scott</givenName>
      <familyName>Lusher</familyName>
      <affiliation>Netherlands eScience Center</affiliation>
    </creator>
    <creator>
      <creatorName>Vriend, Gerrrit</creatorName>
      <givenName>Gerrrit</givenName>
      <familyName>Vriend</familyName>
      <affiliation>Radboud University Medical Center, Nijmegen</affiliation>
    </creator>
    <creator>
      <creatorName>Ritschel, Tina</creatorName>
      <givenName>Tina</givenName>
      <familyName>Ritschel</familyName>
      <affiliation>Radboud University Medical Center, Nijmegen</affiliation>
    </creator>
    <creator>
      <creatorName>de Graaf, Chris</creatorName>
      <givenName>Chris</givenName>
      <familyName>de Graaf</familyName>
      <affiliation>Vrije Universiteit Amsterdam</affiliation>
    </creator>
    <creator>
      <creatorName>McGuire, Ross</creatorName>
      <givenName>Ross</givenName>
      <familyName>McGuire</familyName>
      <affiliation>Radboud University Medical Center, Nijmegen; BioAxis Research BV, Oss</affiliation>
    </creator>
  </creators>
  <titles>
    <title>3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2016</publicationYear>
  <subjects>
    <subject>Cheminformatics</subject>
    <subject>KNIME</subject>
    <subject>GPCR</subject>
    <subject>KRIPO</subject>
    <subject> Pharmacophore</subject>
    <subject> Fingerprints</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2016-02-24</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Poster</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/47208</alternateIdentifier>
  </alternateIdentifiers>
  <rightsList>
    <rights rightsURI="http://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;3D-e-Chem VM is a freely available Virtual Machine (VM) encompassing tools, databases &amp;amp; workflows, including new resources developed for ligand binding site comparisons and GPCR research. The VM contains a fully functional cheminformatics infrastructure consisting of a chemistry enabled relational database system (PostgreSQL + RDKit) with a data analytics workflow tool (KNIME) and additional cheminformatics capabilities. Tools, workflows and reference data sets are made available. The wide range of cheminformatics functionalities are provided in the downloadable 3D-e-Chem VM allowing immediate use in research and education.&lt;/p&gt;</description>
  </descriptions>
</resource>
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