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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<oai_dc:dc xmlns:dc="" xmlns:oai_dc="" xmlns:xsi="" xsi:schemaLocation="">
  <dc:creator>Verhoeven, Stefan</dc:creator>
  <dc:creator>Vass, Marton</dc:creator>
  <dc:creator>de Esch, Iwan</dc:creator>
  <dc:creator>Leurs, Rob</dc:creator>
  <dc:creator>Lusher, Scott</dc:creator>
  <dc:creator>Vriend, Gerrrit</dc:creator>
  <dc:creator>Ritschel, Tina</dc:creator>
  <dc:creator>de Graaf, Chris</dc:creator>
  <dc:creator>McGuire, Ross</dc:creator>
  <dc:description>3D-e-Chem VM is a freely available Virtual Machine (VM) encompassing tools, databases &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.</dc:description>
  <dc:subject> Pharmacophore</dc:subject>
  <dc:subject> Fingerprints</dc:subject>
  <dc:title>3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine</dc:title>
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