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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    "description": "<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>", 
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      "Cheminformatics", 
      "KNIME", 
      "GPCR", 
      "KRIPO", 
      " Pharmacophore", 
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    "publication_date": "2016-02-24", 
    "creators": [
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        "affiliation": "Netherlands eScience Center", 
        "name": "Verhoeven, Stefan"
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        "affiliation": "Vrije Universiteit Amsterdam", 
        "name": "Vass, Marton"
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        "affiliation": "Vrije Universiteit Amsterdam", 
        "name": "de Esch, Iwan"
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        "affiliation": "Vrije Universiteit Amsterdam", 
        "name": "Leurs, Rob"
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        "affiliation": "Netherlands eScience Center", 
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        "affiliation": "Radboud University Medical Center, Nijmegen", 
        "name": "Vriend, Gerrrit"
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        "affiliation": "Radboud University Medical Center, Nijmegen", 
        "name": "Ritschel, Tina"
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        "affiliation": "Vrije Universiteit Amsterdam", 
        "name": "de Graaf, Chris"
      }, 
      {
        "affiliation": "Radboud University Medical Center, Nijmegen; BioAxis Research BV, Oss", 
        "name": "McGuire, Ross"
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    "meeting": {
      "url": "https://www.knime.org/summit2016", 
      "dates": "24-25 February 2016", 
      "place": "Berlin, Germany", 
      "title": "KNIME Spring Summit 2016"
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