{
  "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/2007/03/08/fast-molecular-similarity-with-new-3d.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/swa1d-q3q68",
      "url": "https://chem-bla-ics.linkedchemistry.info/2007/03/08/fast-molecular-similarity-with-new-3d.html",
      "title": "Fast molecular similarity with a new 3D shape descriptor",
      "content_html": "<p><a href=\"http://wwmm.ch.cam.ac.uk/blogs/downing\">Jim</a> reported about <a href=\"http://www.dspace.cam.ac.uk/handle/1810/183858\">SPECTRa</a>\n<a href=\"http://wwmm.ch.cam.ac.uk/blogs/downing/?p=79\">being in the news</a> and <a href=\"http://www.slashdot.org/\">./</a> about\n<a href=\"http://developers.slashdot.org/developers/07/03/08/1638241.shtml\">Toward a 3D Search Engine</a>. These two items have in\ncoming that they deal with the article <em>Ultrafast shape recognition for similarity search in molecular databases</em> by\nBallester and Richards (DOI:<a href=\"https://doi.org/10.1098/rspa.2007.1823\">10.1098/rspa.2007.1823</a>). The NewScientist wrote\nup <a href=\"http://www.newscientisttech.com/article/dn11283-novel-search-engine-matches-molecules-in-a-flash.html\">their angle on it</a>,\nwith a quote from <a href=\"http://www.ch.ic.ac.uk/local/organic/mod/\">Henry Rzepa</a>.</p>\n\n<p>The article proposes a new shape descriptor which is requires little computational resources to be calculated. It consists\nof 12 numbers describing the shape, and a simple similarity measure converts it into similarities. The results shown in\nthe article, and replicated in the NewScientist article linked above, are interesting enough for me to wonder if I could\n<a href=\"http://cia.navi.cx/stats/author/f_marighetti\">Federico</a>, one of our <a href=\"http://almost.cubic.uni-koeln.de/jrg/\">CUBIC</a>\nstudents, to work on this in the last two weeks of his practical.</p>\n\n<p>BTW, <a href=\"http://andygoesus.blogspot.com/\">Andreas</a>, don’t those review articles (viz.\nDOI:<a href=\"https://doi.org/10.1039/b409813g\">10.1039/b409813g</a>) work out good for your citation count ;)</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Ballester, P. J., &#38; Richards, W. G. (2007). Ultrafast shape recognition for similarity search in molecular databases. <i>Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences</i>, <i>463</i>(2081), 1307–1321. https://doi.org/10.1098/rspa.2007.1823 <a href=\"https://doi.org/10.1098/rspa.2007.1823\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1098/rspa.2007.1823\">Scholia</a></div>\n    <div class=\"csl-entry\">Bender, A., &#38; Glen, R. C. (2004). Molecular similarity: a key technique in molecular informatics. <i>Organic &#38;amp;  Biomolecular Chemistry</i>, <i>2</i>(22), 3204. https://doi.org/10.1039/b409813g <a href=\"https://doi.org/10.1039/b409813g\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1039/b409813g\">Scholia</a></div>\n  </div>",
      "summary": "Jim reported about SPECTRa being in the news and ./ about Toward a 3D Search Engine. These two items have in coming that they deal with the article Ultrafast shape recognition for similarity search in molecular databases by Ballester and Richards (DOI:10.1098/rspa.2007.1823). The NewScientist wrote up their angle on it, with a quote from Henry Rzepa.",
      
      "date_published": "2007-03-08T00:00:00+00:00",
      "date_modified": "2025-02-16T00:00:00+00:00",
      
      "_references": [
        
          
          
            { "url": "https://doi.org/10.1098/rspa.2007.1823", "doi": "10.1098/rspa.2007.1823"
             }
            ,
          
        
          
          
            { "url": "https://doi.org/10.1039/b409813g", "doi": "10.1039/b409813g"
             }
            
          
        ],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}