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>", 
  "license": "http://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "Netherlands eScience Center", 
      "@type": "Person", 
      "name": "Verhoeven, Stefan"
    }, 
    {
      "affiliation": "Vrije Universiteit Amsterdam", 
      "@type": "Person", 
      "name": "Vass, Marton"
    }, 
    {
      "affiliation": "Vrije Universiteit Amsterdam", 
      "@type": "Person", 
      "name": "de Esch, Iwan"
    }, 
    {
      "affiliation": "Vrije Universiteit Amsterdam", 
      "@type": "Person", 
      "name": "Leurs, Rob"
    }, 
    {
      "affiliation": "Netherlands eScience Center", 
      "@type": "Person", 
      "name": "Lusher, Scott"
    }, 
    {
      "affiliation": "Radboud University Medical Center, Nijmegen", 
      "@type": "Person", 
      "name": "Vriend, Gerrrit"
    }, 
    {
      "affiliation": "Radboud University Medical Center, Nijmegen", 
      "@type": "Person", 
      "name": "Ritschel, Tina"
    }, 
    {
      "affiliation": "Vrije Universiteit Amsterdam", 
      "@type": "Person", 
      "name": "de Graaf, Chris"
    }, 
    {
      "affiliation": "Radboud University Medical Center, Nijmegen; BioAxis Research BV, Oss", 
      "@type": "Person", 
      "name": "McGuire, Ross"
    }
  ], 
  "url": "https://zenodo.org/record/47208", 
  "datePublished": "2016-02-24", 
  "keywords": [
    "Cheminformatics", 
    "KNIME", 
    "GPCR", 
    "KRIPO", 
    " Pharmacophore", 
    " Fingerprints"
  ], 
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.5281/zenodo.47208", 
  "@id": "https://doi.org/10.5281/zenodo.47208", 
  "@type": "CreativeWork", 
  "name": "3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine"
}
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