{
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  "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/2013/05/09/new-paper-chembl-database-as-linked.json",
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  "language": "en",
  "authors": [
    {
      "name": "Egon Willighagen",
      "url": "https://orcid.org/0000-0001-7542-0286",
      "_orcid": "0000-0001-7542-0286"
    }
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    {
      "id": "https://doi.org/10.59350/h24n0-r8e92",
      "url": "https://chem-bla-ics.linkedchemistry.info/2013/05/09/new-paper-chembl-database-as-linked.html",
      "title": "New Paper: &quot;The ChEMBL database as linked open data&quot;",
      "content_html": "<script src=\"https://d1bxh8uas1mnw7.cloudfront.net/assets/embed.js\" type=\"text/javascript\"></script>\n\n<div class=\"altmetric-embed\" data-badge-details=\"right\" data-badge-type=\"donut\" data-doi=\"10.1186/1758-2946-5-23\" style=\"float: right;\"></div>\n\n<p><strong>Update</strong>: Mark wrote up a <a href=\"http://chembl.blogspot.co.uk/2013/05/chembl-chembl-rdf.html\">blog post</a> on the RDF that the ChEMBL team itself.</p>\n\n<p>Yesterday, the paper “The ChEMBL database as linked open data” (doi:<a href=\"https://doi.org/10.1186/1758-2946-5-23\">10.1186/1758-2946-5-23</a>) by\nAndra Waagmeester (<a href=\"https://twitter.com/andrawaag\">@andrawaag</a>), Ola Spjuth (<a href=\"https://twitter.com/ola_spjuth\">@ola_spjuth</a>), Peter Ansell\n(<a href=\"http://twitter.com/p_ansell\">@p_ansell</a>), Antony Williams (<a href=\"https://twitter.com/chemconnector\">@chemconnector</a>), Valery Tkachenko,\nJanna Hastings, Bin Chen (<a href=\"http://twitter.com/binchenindiana\">@binchenindiana</a>), David J Wild (<a href=\"http://twitter.com/davidjohnwild\">@davidjohnwild</a>),\nand me appeared in the OA <a href=\"http://en.wikipedia.org/wiki/Journal_of_Cheminformatics\">JChemInf</a> journal.</p>\n\n<p>I am also indebted to the <a href=\"https://www.ebi.ac.uk/chembl/\">ChEMBL</a> team (<a href=\"http://twitter.com/chembl\">@chembl</a>) for both providing such\nvaluable data under a liberal Open Access license and their critical reading of the manuscript! <strong>Additionally, I would like to stress\nthat the ChEMBL team will create their own RDF version of ChEMBL and that this paper is not describing the version they will release.</strong></p>\n\n<p>BTW, the <a href=\"https://github.com/egonw/chembl-rdf-paper/\">source of the paper</a> is available from GitHub. And the\n<a href=\"https://github.com/egonw/chembl.rdf\">(original) scripts to create RDF from the MySQL dump of ChEMBL</a> are also on GitHub.</p>\n\n<p><img src=\"https://media.springernature.com/lw685/springer-static/image/art%3A10.1186%2F1758-2946-5-23/MediaObjects/13321_2012_Article_469_Figa_HTML.gif\" alt=\"\" /></p>\n\n<p>This paper outlines the <a href=\"http://www.jcheminf.com/content/3/1/15\">RDF</a> as it has evolved from various earlier projects. The above\ndiagram visualizes the basic structure (red), various Linked Data resources linked too (blue) and illustrates how various ontologies are used,\nsuch as the <a href=\"http://www.plosone.org/article/info:doi/10.1371/journal.pone.0025513\">CHEMINF</a>, <a href=\"http://bibliontology.com/\">BIBO</a>,\nand <a href=\"http://www.jbiomedsem.com/content/1/S1/S6\">CiTO</a> ontologies.</p>\n\n<p>Additionally, various applications and links are described developed by various co-authors. For example, Peter worked on the use in\n<a href=\"http://bio2rdf.org/\">Bio2RDF</a> and Bin and David on <a href=\"http://cheminfov.informatics.indiana.edu:8080/\">Chem2Bio2RDF</a>. Andra developed\nan extension for his (#altmetric) <a href=\"http://citedin.org/\">CitedIn</a> resource, giving credit to a paper when data in it is extracted into\nChEMBL. Ola, Valery, and Anthony developed a <a href=\"http://www.bioclipse.net/decision-support\">Bioclipse Decision Support</a> extension,\nwhich supports a nearest neighbor search in ChEMBL using <a href=\"http://chemspider.com/\">ChemSpider</a>. Of course, Ola also hosts\n<a href=\"http://rdf.farmbio.uu.se/chembl/snorql/\">the SPARQL end point</a> of which you can monitor the uptime at the also cool\n<a href=\"http://labs.mondeca.com/sparqlEndpointsStatus/details/farmbio-chembl.html\">mondeca.com service</a>:</p>\n\n<p><img src=\"/assets/images/mondecaUptime.png\" alt=\"\" /></p>\n\n<p>(Yes, I think I have all the cool buzzwords covered in this paper. Sadly, marketing is needed nowadays as a scientist. Where is the\ntime that you could rant on page after page in all your domain specific jargon, not having to worry if your reader would understand\nit immediately, or without a university degree…)</p>\n\n<p>What this paper does not describe, is all the things I did with ChEMBL-RDF in the <a href=\"http://www.openphacts.org/\">Open PHACTS</a> project\n(<a href=\"https://twitter.com/open_phacts\">@Open_PHACTS</a>), which includes the use of <a href=\"http://qudt.org/\">QUDT</a> and the\n<a href=\"https://github.com/egonw/jqudt\">jQUDT</a> library for unit normalization outlined in <a href=\"http://www.bigcat.unimaas.nl/~egonw/units/\">this document</a>\nand the use of VoID for link sets as described in <a href=\"http://www.openphacts.org/specs/2012/WD-datadesc-20121019/\">this document</a>.</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Hastings, J., Chepelev, L., Willighagen, E., Adams, N., Steinbeck, C., &#38; Dumontier, M. (2011). The Chemical Information Ontology: Provenance and Disambiguation for Chemical Data on the Biological Semantic Web. <i>PLoS ONE</i>, <i>6</i>(10), e25513. https://doi.org/10.1371/journal.pone.0025513 <a href=\"https://doi.org/10.1371/JOURNAL.PONE.0025513\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1371/JOURNAL.PONE.0025513\">Scholia</a></div>\n    <div class=\"csl-entry\">Shotton, D. (2010). CiTO, the Citation Typing Ontology. <i>Journal of Biomedical Semantics</i>, <i>1</i>(S1). https://doi.org/10.1186/2041-1480-1-s1-s6 <a href=\"https://doi.org/10.1186/2041-1480-1-S1-S6\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1186/2041-1480-1-S1-S6\">Scholia</a></div>\n    <div class=\"csl-entry\">Willighagen, E. L., &#38; Brändle, M. P. (2011). Resource description framework technologies in chemistry. <i>Journal of Cheminformatics</i>, <i>3</i>(1). https://doi.org/10.1186/1758-2946-3-15 <a href=\"https://doi.org/10.1186/1758-2946-3-15\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1186/1758-2946-3-15\">Scholia</a></div>\n    <div class=\"csl-entry\">Willighagen, E. L., Waagmeester, A., Spjuth, O., Ansell, P., Williams, A. J., Tkachenko, V., Hastings, J., Chen, B., &#38; Wild, D. J. (2013). The ChEMBL database as linked open data. <i>Journal of Cheminformatics</i>, <i>5</i>(1). https://doi.org/10.1186/1758-2946-5-23 <a href=\"https://doi.org/10.1186/1758-2946-5-23\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1186/1758-2946-5-23\">Scholia</a></div>\n  </div>",
      "summary": "",
      "image": "https://chem-bla-ics.linkedchemistry.info/assets/images/mondecaUptime.png",
      "date_published": "2013-05-09T00:00:00+00:00",
      "date_modified": "2024-08-08T00:00:00+00:00",
      "tags": ["chembl","rdf","cito","cheminf","ontology","chemspider","openphacts"],
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            { "url": "https://doi.org/10.1186/1758-2946-5-23", "doi": "10.1186/1758-2946-5-23"
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            { "url": "https://doi.org/10.1186/1758-2946-3-15", "doi": "10.1186/1758-2946-3-15"
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            { "url": "https://doi.org/10.1371/JOURNAL.PONE.0025513", "doi": "10.1371/JOURNAL.PONE.0025513"
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            { "url": "https://doi.org/10.1186/2041-1480-1-S1-S6", "doi": "10.1186/2041-1480-1-S1-S6"
             }
            
          
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        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
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