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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  <identifier identifierType="DOI">10.5281/zenodo.1286304</identifier>
  <creators>
    <creator>
      <creatorName>Lampa, Samuel</creatorName>
      <givenName>Samuel</givenName>
      <familyName>Lampa</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-6740-9212</nameIdentifier>
      <affiliation>Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>Alvarsson, Jonathan</creatorName>
      <givenName>Jonathan</givenName>
      <familyName>Alvarsson</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-8682-7206</nameIdentifier>
      <affiliation>Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>Arvidsson Mc Shane, Staffan</creatorName>
      <givenName>Staffan</givenName>
      <familyName>Arvidsson Mc Shane</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-6709-7116</nameIdentifier>
      <affiliation>Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>Berg, Arvid</creatorName>
      <givenName>Arvid</givenName>
      <familyName>Berg</familyName>
      <affiliation>Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>Ahlberg, Ernst</creatorName>
      <givenName>Ernst</givenName>
      <familyName>Ahlberg</familyName>
      <affiliation>Predictive Compound ADME &amp; Safety, Drug Safety &amp; Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>Spjuth, Ola</creatorName>
      <givenName>Ola</givenName>
      <familyName>Spjuth</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-8083-2864</nameIdentifier>
      <affiliation>Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Predictive models for off-target binding profiles generation</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2018</publicationYear>
  <subjects>
    <subject>Conformal Prediction</subject>
    <subject>Off-target Pharmacology</subject>
    <subject>LibLinear</subject>
    <subject>ADMET</subject>
    <subject>Toxicity</subject>
    <subject>Toxicology</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2018-06-09</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/1286304</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.1286303</relatedIdentifier>
  </relatedIdentifiers>
  <version>0.9</version>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;Models for predicting off-target binding, built with Conformal Prediction, and the &lt;a href="http://cpsign-docs.genettasoft.com"&gt;CPSign software&lt;/a&gt;. The dataset is part of an upcoming publication (Manuscript in preparation), which will provide more details.&lt;/p&gt;

&lt;p&gt;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 &amp;quot;.audit.json&amp;quot;, produced by the workflow software (&lt;a href="http://scipipe.org"&gt;SciPipe&lt;/a&gt;) used to train the models. This audit file contains all the shell commands used in the workflow that produced the models.&lt;/p&gt;</description>
  </descriptions>
  <fundingReferences>
    <fundingReference>
      <funderName>European Commission</funderName>
      <funderIdentifier funderIdentifierType="Crossref Funder ID">10.13039/501100000780</funderIdentifier>
      <awardNumber awardURI="info:eu-repo/grantAgreement/EC/H2020/731075/">731075</awardNumber>
      <awardTitle>OpenRiskNet: Open e-Infrastructure to Support Data Sharing, Knowledge Integration and in silico Analysis and Modelling in Risk Assessment</awardTitle>
    </fundingReference>
  </fundingReferences>
</resource>
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