{
  "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/2006/12/12/molecular-chemometrics.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/frmbe-grb50",
      "url": "https://chem-bla-ics.linkedchemistry.info/2006/12/12/molecular-chemometrics.html",
      "title": "Molecular Chemometrics",
      "content_html": "<p>I just found out that a review article that I wrote earlier this year got printed: <em>Molecular Chemometrics</em>\n(DOI:<a href=\"https://doi.org/10.1080/10408340600969601\">10.1080/10408340600969601</a>), with my personal view on the interplay between\nchemoinformatics and chemometrics. The review discusses interesting developments in the last five years, and was fun writing\n(reading too, I think :). It has four major topics:</p>\n\n<ul>\n  <li><em>molecular representation</em> (with ‘molecular descriptors’ and ‘beyond the molecule’)</li>\n  <li><em>chemical space, similarity and diversity</em></li>\n  <li><em>activity and property modeling</em> (with ‘dimension reduction’ and ‘model validation’)</li>\n  <li><em>library searching</em>, which mostly focuses on semantic web developments</li>\n</ul>\n\n<p>Comments most welcome; just leave them below this blog item, or blog about the article yourself :)</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Willighagen, E. L., Wehrens, R., &#38; Buydens, L. M. C. (2006). Molecular Chemometrics. <i>Critical Reviews in Analytical Chemistry</i>, <i>36</i>(3–4), 189–198. https://doi.org/10.1080/10408340600969601 <a href=\"https://doi.org/10.1080/10408340600969601\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1080/10408340600969601\">Scholia</a></div>\n  </div>",
      "summary": "I just found out that a review article that I wrote earlier this year got printed: Molecular Chemometrics (DOI:10.1080/10408340600969601), with my personal view on the interplay between chemoinformatics and chemometrics. The review discusses interesting developments in the last five years, and was fun writing (reading too, I think :). It has four major topics:",
      
      "date_published": "2006-12-12T00:00:00+00:00",
      "date_modified": "2025-02-16T00:00:00+00:00",
      "tags": ["chemometrics","cheminf"],
      "_references": [
        
          
          
            { "url": "https://doi.org/10.1080/10408340600969601", "doi": "10.1080/10408340600969601"
             }
            
          
        ],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}