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Workshop Material - 3D-e-Chem Structural Cheminformatics Workflows for Computer-Aided Drug Discovery

de Graaf, Chris; Vass, Márton; Kooistra, Albert J.; Verhoeven, Stefan; Ridder, Lars; McGuire, Ross


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{
  "description": "<p>The workshop at the KNIME user meeting (Berlin 9th of March 2018) &nbsp;is set up to stimulate participants with varying degrees of experience in cheminformatics to learn and apply the different structural cheminformatics tools and workflows developed within the context of the 3D-e-Chem project. You will learn how to construct and apply integrated cheminformatics workflows using the 3D-e-Chem KNIME nodes for the exploitation of G protein-coupled receptor and kinase data (two important pharmaceutical target classes) to obtain useful information for drug discovery.</p>\n\n<p>Information on the 3D-e-Chem KNIME nodes and workflows can be found online:</p>\n\n<p>3D-e-Chem GitHub website: <a href=\"http://3d-e-chem.github.io/\">http://3d-e-chem.github.io/</a></p>", 
  "license": "http://www.opensource.org/licenses/Apache-2.0", 
  "creator": [
    {
      "affiliation": "VU University Amsterdam", 
      "@id": "https://orcid.org/0000-0002-1226-2150", 
      "@type": "Person", 
      "name": "de Graaf, Chris"
    }, 
    {
      "affiliation": "VU University Amsterdam", 
      "@id": "https://orcid.org/0000-0003-1486-0063", 
      "@type": "Person", 
      "name": "Vass, M\u00e1rton"
    }, 
    {
      "affiliation": "VU University Amsterdam", 
      "@id": "https://orcid.org/0000-0001-5514-6021", 
      "@type": "Person", 
      "name": "Kooistra, Albert J."
    }, 
    {
      "affiliation": "Netherlands eScience center Amsterdam", 
      "@id": "https://orcid.org/0000-0002-5821-2060", 
      "@type": "Person", 
      "name": "Verhoeven, Stefan"
    }, 
    {
      "affiliation": "Netherlands eScience center Amsterdam", 
      "@type": "Person", 
      "name": "Ridder, Lars"
    }, 
    {
      "affiliation": "BioAxis Research Oss", 
      "@id": "https://orcid.org/0000-0003-3404-6456", 
      "@type": "Person", 
      "name": "McGuire, Ross"
    }
  ], 
  "url": "https://zenodo.org/record/1187072", 
  "citation": [
    {
      "@id": "https://doi.org/10.1021/acs.jcim.6b00686", 
      "@type": "CreativeWork"
    }, 
    {
      "@id": "https://doi.org/10.1002/cmdc.201700754", 
      "@type": "CreativeWork"
    }
  ], 
  "datePublished": "2018-03-02", 
  "keywords": [
    "3D-e-Chem", 
    "knime", 
    "cheminformatics", 
    "Structure-based"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "contentUrl": "https://zenodo.org/api/files/1d2c480f-5f79-4f25-bc77-3aca187dee22/3D-e-Chem_Berlin_2018_KNIME.knar", 
      "@type": "DataDownload", 
      "fileFormat": "knar"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.1187072", 
  "@id": "https://doi.org/10.5281/zenodo.1187072", 
  "@type": "Dataset", 
  "name": "Workshop Material - 3D-e-Chem Structural Cheminformatics Workflows for Computer-Aided Drug Discovery"
}
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