{
  "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/2006/03/12/open-source-in-drug-discovery.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/10.59350/29xwa-ehq10",
      "url": "https://chem-bla-ics.linkedchemistry.info/2006/03/12/open-source-in-drug-discovery.html",
      "title": "Open source in drug discovery",
      "content_html": "<p>Geldenhuys et al. published an article in <a href=\"http://www.sciencedirect.com/science/journal/13596446\">Drug Discovery Today</a> titled\n<em>Optimizing the use of open-source software applications in drug discovery</em> (DOI:<a href=\"https://doi.org/10.1016/S1359-6446(05)03692-5\">10.1016/S1359-6446(05)03692-5</a>),\nand approached the review from a bench chemist point of view. Unfortunately, he discusses free, but closed source, program in one go.</p>\n\n<p>He discusses the advantages and problems with opensource, and mentions the often lacking user-friendly GUI (true),\nand the the lack of literature to validate the program. It was unclear to me wether the last argument applied to the free tools,\nor to the open source programs; I thought the open-source projects like the <a href=\"http://cdk.sf.net/\">CDK</a>,\n<a href=\"http://joelib.sf.net/\">JOELib</a>, <a href=\"http://www.jmol.org/\">Jmol</a> and <a href=\"http://pymol.sf.net/\">PyMol</a> were quite strong in this area,\nat least compared to the commercial software I have seen.</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Geldenhuys, W. J., Gaasch, K. E., Watson, M., Allen, D. D., &#38; Van der Schyf, C. J. (2006). Optimizing the use of open-source software applications in drug discovery. <i>Drug Discovery Today</i>, <i>11</i>(3–4), 127–132. https://doi.org/10.1016/s1359-6446(05)03692-5 <a href=\"https://doi.org/10.1016/S1359-6446(05)03692-5\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1016/S1359-6446(05)03692-5\">Scholia</a></div>\n  </div>",
      "summary": "Geldenhuys et al. published an article in Drug Discovery Today titled Optimizing the use of open-source software applications in drug discovery (DOI:10.1016/S1359-6446(05)03692-5), and approached the review from a bench chemist point of view. Unfortunately, he discusses free, but closed source, program in one go.",
      
      "date_published": "2006-03-12T00:00:00+00:00",
      "date_modified": "2025-02-16T00:00:00+00:00",
      "tags": ["drugdiscovery","openscience"],
      "_references": [
        
          
          
            { "url": "https://doi.org/10.1016/S1359-6446(05)03692-5", "doi": "10.1016/S1359-6446(05)03692-5"
             }
            
          
        ],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}