Dataset Open Access

Predictive models for off-target binding profiles generation

Lampa, Samuel; Alvarsson, Jonathan; Arvidsson Mc Shane, Staffan; Berg, Arvid; Ahlberg, Ernst; Spjuth, Ola


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    "title": "Predictive models for off-target binding profiles generation", 
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      "Off-target Pharmacology", 
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    "publication_date": "2018-06-09", 
    "creators": [
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        "affiliation": "Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden", 
        "name": "Lampa, Samuel"
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        "orcid": "0000-0002-8682-7206", 
        "affiliation": "Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden", 
        "name": "Alvarsson, Jonathan"
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        "orcid": "0000-0001-6709-7116", 
        "affiliation": "Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden", 
        "name": "Arvidsson Mc Shane, Staffan"
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      {
        "affiliation": "Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden", 
        "name": "Berg, Arvid"
      }, 
      {
        "affiliation": "Predictive Compound ADME & Safety, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, M\u00f6lndal, Sweden", 
        "name": "Ahlberg, Ernst"
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      {
        "orcid": "0000-0002-8083-2864", 
        "affiliation": "Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden", 
        "name": "Spjuth, Ola"
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    "description": "<p>Models for predicting off-target binding, built with Conformal Prediction, and the <a href=\"http://cpsign-docs.genettasoft.com\">CPSign software</a>. The dataset is part of an upcoming publication (Manuscript in preparation), which will provide more details.</p>\n\n<p>The dataset is a GZipped Tar archive, with the models as Java Archive (JAR) files. For every JAR-file, there is also a corresponding audit log, with the extension &quot;.audit.json&quot;, produced by the workflow software (<a href=\"http://scipipe.org\">SciPipe</a>) used to train the models. This audit file contains all the shell commands used in the workflow that produced the models.</p>"
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