{
  "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/2006/02/24/novel-qsar-and-qspr-descriptors_24.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/tsanv-nyz36",
      "url": "https://chem-bla-ics.linkedchemistry.info/2006/02/24/novel-qsar-and-qspr-descriptors_24.html",
      "title": "Novel QSAR and QSPR descriptors?",
      "content_html": "<p>For the past few weeks I have been working on a review article, which will contain a section with new QSAR/QSPR descriptors\npublished in the period 2000-now. Here are a few:</p>\n\n<ul>\n  <li>2001: oxygen paths of length 3 <a href=\"https://doi.org/10.1021/ci000116e\">10.1021/ci000116e</a></li>\n  <li>2002: a molecular shape descriptor <a href=\"https://doi.org/10.1021/ci000100o\">10.1021/ci000100o</a></li>\n  <li>2003: molecular signature <a href=\"https://doi.org/10.1021/ci020345w\">10.1021/ci020345w</a></li>\n  <li>2004: 4D-fingerprint <a href=\"https://doi.org/10.1021/ci049898s\">10.1021/ci049898s</a></li>\n  <li>2005: summed NMR shift difference <a href=\"https://doi.org/10.1021/ci049643e\">10.1021/ci049643e</a></li>\n</ul>\n\n<p>If you know additional new descriptors, or feel like discussion one or more of the above, please leave a comment.</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Faulon, J.-L., Visco, D. P., &#38; Pophale, R. S. (2003). The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies. <i>Journal of Chemical Information and Computer Sciences</i>, <i>43</i>(3), 707–720. https://doi.org/10.1021/ci020345w <a href=\"https://doi.org/10.1021/CI020345W\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1021/CI020345W\">Scholia</a></div>\n    <div class=\"csl-entry\">Mansfield, M. L., Covell, D. G., &#38; Jernigan, R. L. (2002). A New Class of Molecular Shape Descriptors. 1. Theory and Properties. <i>Journal of Chemical Information and Computer Sciences</i>, <i>42</i>(2), 259–273. https://doi.org/10.1021/ci000100o <a href=\"https://doi.org/10.1021/CI000100O\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1021/CI000100O\">Scholia</a></div>\n    <div class=\"csl-entry\">Randić, M., &#38; Basak, S. C. (2001). A New Descriptor for Structure−Property and Structure−Activity Correlations. <i>Journal of Chemical Information and Computer Sciences</i>, <i>41</i>(3), 650–656. https://doi.org/10.1021/ci000116e <a href=\"https://doi.org/10.1021/CI000116E\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1021/CI000116E\">Scholia</a></div>\n    <div class=\"csl-entry\">Schnackenberg, L. K., &#38; Beger, R. D. (2005). Whole-Molecule Calculation of Log P Based on Molar Volume, Hydrogen Bonds, and Simulated<sup>13</sup>C NMR Spectra. <i>Journal of Chemical Information and Modeling</i>, <i>45</i>(2), 360–365. https://doi.org/10.1021/ci049643e <a href=\"https://doi.org/10.1021/CI049643E\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1021/CI049643E\">Scholia</a></div>\n    <div class=\"csl-entry\">Senese, C. L., Duca, J., Pan, D., Hopfinger, A. J., &#38; Tseng, Y. J. (2004). 4D-Fingerprints, Universal QSAR and QSPR Descriptors. <i>Journal of Chemical Information and Computer Sciences</i>, <i>44</i>(5), 1526–1539. https://doi.org/10.1021/ci049898s <a href=\"https://doi.org/10.1021/CI049898S\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1021/CI049898S\">Scholia</a></div>\n  </div>",
      "summary": "For the past few weeks I have been working on a review article, which will contain a section with new QSAR/QSPR descriptors published in the period 2000-now. Here are a few:",
      
      "date_published": "2006-02-24T00:00:00+00:00",
      "date_modified": "2025-02-16T00:00:00+00:00",
      "tags": ["qsar","cheminf"],
      "_references": [
        
          
          
            { "url": "https://doi.org/10.1021/CI000116E", "doi": "10.1021/CI000116E"
             }
            ,
          
        
          
          
            { "url": "https://doi.org/10.1021/CI000100O", "doi": "10.1021/CI000100O"
             }
            ,
          
        
          
          
            { "url": "https://doi.org/10.1021/CI020345W", "doi": "10.1021/CI020345W"
             }
            ,
          
        
          
          
            { "url": "https://doi.org/10.1021/CI049898S", "doi": "10.1021/CI049898S"
             }
            ,
          
        
          
          
            { "url": "https://doi.org/10.1021/CI049643E", "doi": "10.1021/CI049643E"
             }
            
          
        ],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}