{
  "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/2005/12/23/subset-selection-mind-complexity.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/10.59350/52me2-0wm09",
      "url": "https://chem-bla-ics.linkedchemistry.info/2005/12/23/subset-selection-mind-complexity.html",
      "title": "Subset selection: mind the complexity",
      "content_html": "<p>In a recent <a href=\"http://pubs.acs.org/journals/jcisd8/\">JCIM</a> article, Schuffenhauer <a href=\"http://dx.doi.org/10.1021/ci0503558\">compares</a> a few subset selection\nmethods, and notes that some of them reduce the average complexity of the molecules. They put this in relation to other research that states that\nlead compounds with high complexity have higher activities. Recommended reading material for the holidays.</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Schuffenhauer, A., Brown, N., Selzer, P., Ertl, P., &#38; Jacoby, E. (2005). Relationships between Molecular Complexity, Biological Activity, and Structural Diversity. <i>Journal of Chemical Information and Modeling</i>, <i>46</i>(2), 525–535. https://doi.org/10.1021/ci0503558 <a href=\"https://doi.org/10.1021/ci0503558\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1021/ci0503558\">Scholia</a></div>\n  </div>",
      "summary": "In a recent JCIM article, Schuffenhauer compares a few subset selection methods, and notes that some of them reduce the average complexity of the molecules. They put this in relation to other research that states that lead compounds with high complexity have higher activities. Recommended reading material for the holidays.",
      
      "date_published": "2005-12-23T00:00:00+00:00",
      "date_modified": "2025-02-16T00:00:00+00:00",
      "tags": ["cheminf"],
      "_references": [
        
          
          
            { "url": "https://doi.org/10.1021/ci0503558", "doi": "10.1021/ci0503558"
             }
            
          
        ],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}