{
  "version": "https://jsonfeed.org/version/1.1",
  "title": "chem-bla-ics",
  "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.",
  "home_page_url": "https://chem-bla-ics.linkedchemistry.info/",
  "feed_url": "https://chem-bla-ics.linkedchemistry.info/2010/03/15/rdf-powered-qsar-wizard-sparql-end.json",
  "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png",
  "language": "en",
  "authors": [
    {
      "name": "Egon Willighagen",
      "url": "https://orcid.org/0000-0001-7542-0286",
      "_orcid": "0000-0001-7542-0286"
    }
  ],
  "items": [

    {
      "id": "https://doi.org/10.59350/pdv58-fss83",
      "url": "https://chem-bla-ics.linkedchemistry.info/2010/03/15/rdf-powered-qsar-wizard-sparql-end.html",
      "title": "RDF-powered QSAR wizard: SPARQL end points providing wizard content",
      "content_html": "<p>As you <a href=\"https://chem-bla-ics.linkedchemistry.info/2010/03/04/rdf-jena-bioclipse-eclipse-zest-2-icons.html\">know <i class=\"fa-solid fa-recycle fa-xs\"></i></a> from my blog, one of\nthe things I am working on is to push RDF functionality in <a href=\"http://www.bioclipse.net/\">Bioclipse</a>, as I believe it to be the\nmissing link between <a href=\"https://chem-bla-ics.linkedchemistry.info/2008/03/01/todo-april-2nd-defend-my-phd-work.html\">molecular chemometrics <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\nand literature, databases, and other non-numerical information sources.</p>\n\n<p>As part of the submission for the <a href=\"https://chem-bla-ics.linkedchemistry.info/2009/11/25/swat4ls-wrapping-up-1.html\">SWAT4LS <i class=\"fa-solid fa-recycle fa-xs\"></i></a> special\nissue in the new <a href=\"https://chem-bla-ics.linkedchemistry.info/2008/03/01/todo-april-2nd-defend-my-phd-work.html\">Journal of Biomedical Semantics <i class=\"fa-solid fa-recycle fa-xs\"></i></a>,\n<a href=\"http://bioclipse.blogspot.com/\">Ola</a> hacked up a cool wizard that sets up a new <a href=\"http://wiki.bioclipse.net/index.php?title=QSAR_Project_with_automated_builds\">QSAR Project</a>\nby downloading data directly from our <a href=\"https://chem-bla-ics.linkedchemistry.info/2010/02/09/chembl-rdf-1sparql-end-point.html\">RDF node for the chEMBL data using SPARQL <i class=\"fa-solid fa-recycle fa-xs\"></i></a>.\nThe paper is based on the <a href=\"https://chem-bla-ics.linkedchemistry.info/2009/11/21/swat4ls-linking-open-drug-data-to.html\">SWAT4LS talk <i class=\"fa-solid fa-recycle fa-xs\"></i></a> I\ngave, and the <a href=\"http://www.citeulike.org/user/egonw/article/6582022\">proceedings paper</a> that recently appeared. But with more\ncool stuff, such as this <a href=\"https://chem-bla-ics.linkedchemistry.info/2010/03/04/rdf-jena-bioclipse-eclipse-zest-2-icons.html\">cool RDF graph <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\nbrowser that allows you to open up molecules from the RDF graph in a JChemPaint editor.</p>\n\n<p>Well, this really nice New QSAR Project wizard was cool enough to trigger a I-want-more reaction, so I just had to hack it\nup with some additional SPARQL functionality. So, the next version does not only use RDF and SPARQL to aggregate the QSAR\ndata set, it also uses SPARQL to make the wizard interactive. While the user is typing a target ID, the wizard will check\nthe SPARQL end point in the background and download the target’s type, title and organism, as well as update the list of\nactivities the user can select depending on what the chEMBL database has for that target:</p>\n\n<p><img src=\"/assets/images/chemblQSARwizard.png\" alt=\"\" /></p>\n\n<p>The actual code base is pretty small, and that’s what happens when you mash up the right technologies :)</p>",
      "summary": "As you know from my blog, one of the things I am working on is to push RDF functionality in Bioclipse, as I believe it to be the missing link between molecular chemometrics and literature, databases, and other non-numerical information sources.",
      "image": "https://chem-bla-ics.linkedchemistry.info/assets/images/chemblQSARwizard.png",
      "date_published": "2010-03-15T00:00:00+00:00",
      "date_modified": "2026-09-27T00:00:00+00:00",
      "tags": ["rdf","chembl","sparql","bioclipse","qsar"],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}