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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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.47208", 
  "title": "3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine", 
  "issued": {
    "date-parts": [
      [
        2016, 
        2, 
        24
      ]
    ]
  }, 
  "abstract": "<p>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.</p>", 
  "author": [
    {
      "given": "Stefan", 
      "family": "Verhoeven"
    }, 
    {
      "given": "Marton", 
      "family": "Vass"
    }, 
    {
      "given": "Iwan", 
      "family": "de Esch"
    }, 
    {
      "given": "Rob", 
      "family": "Leurs"
    }, 
    {
      "given": "Scott", 
      "family": "Lusher"
    }, 
    {
      "given": "Gerrrit", 
      "family": "Vriend"
    }, 
    {
      "given": "Tina", 
      "family": "Ritschel"
    }, 
    {
      "given": "Chris", 
      "family": "de Graaf"
    }, 
    {
      "given": "Ross", 
      "family": "McGuire"
    }
  ], 
  "type": "graphic", 
  "id": "47208"
}
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