{
  "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/2010/10/30/algorithm-or-model-opentox-api-quiz.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/10.59350/2rzt0-k1a25",
      "url": "https://chem-bla-ics.linkedchemistry.info/2010/10/30/algorithm-or-model-opentox-api-quiz.html",
      "title": "Algorithm or Model: OpenTox API quiz",
      "content_html": "<p><a href=\"http://bg.linkedin.com/in/ninajeliazkova\">Nina</a> (who still does not seem to blog) wrote up this\ninteresting question, triggered by the <a href=\"http://www.opentox.org/dev/apis/api-1.1/\">OpenTox API ontology</a>:</p>\n\n<blockquote>\n  <p>Given: A publication, describing specific method of property prediction (not a generic machine\nlearning algorithm). An implementation of this publication.</p>\n\n  <p>Example: <a href=\"http://pubs.acs.org/doi/abs/10.1021/ci8001815\">pKa</a>. This is a decision tree with\nSMARTS in the nodes. There is a training set, which could be used in validation.</p>\n\n  <ul>\n    <li>Should it be exposed by OpenTox services as ot:Algorithm or ot:Model ?</li>\n    <li>What is the right way to use / extend Blue Obelisk descriptors dictionary to describe\nthis implementation?</li>\n    <li>Would you classify this method as a descriptor calculation or as a predictive model?</li>\n  </ul>\n</blockquote>\n\n<p>I would say, a ot:Model is a ot:Algorithm, just a comlex one.</p>\n\n<p>The question shows one of the virtues of ontologies: they require us to carefully\nthink about what we say. It is almost as like they put the scholar back into\nscience.</p>\n\n<p>On a different note, can we please start making an <a href=\"http://pantonprinciples.org/\">Open Data</a>\npKa database?!?</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Lee, A. C., Yu, J., &#38; Crippen, G. M. (2008). p<i>K</i><sub>a</sub> Prediction of Monoprotic Small Molecules the SMARTS Way. <i>Journal of Chemical Information and Modeling</i>, <i>48</i>(10), 2042–2053. https://doi.org/10.1021/ci8001815 <a href=\"https://doi.org/10.1021/ci8001815\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1021/ci8001815\">Scholia</a></div>\n  </div>",
      "summary": "Nina (who still does not seem to blog) wrote up this interesting question, triggered by the OpenTox API ontology:",
      
      "date_published": "2010-10-30T00:00:00+00:00",
      "date_modified": "2010-10-30T00:00:00+00:00",
      "tags": ["chemistry","ontologies"],
      "_references": [
        
          
          
            { "url": "https://doi.org/10.1021/ci8001815", "doi": "10.1021/ci8001815"
             }
            
          
        ],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}