Journal article Open Access

On the Integration of In Silico Drug Design Methods for Drug Repurposing

March-Vila, Eric; Pinzi, Luca; Sturm, Noé; Tinivella, Annachiara; Engkvist, Ola; Chen, Hongming; Rastelli, Giulio


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  <identifier identifierType="URL">https://zenodo.org/record/822660</identifier>
  <creators>
    <creator>
      <creatorName>March-Vila, Eric</creatorName>
      <givenName>Eric</givenName>
      <familyName>March-Vila</familyName>
      <affiliation>Molecular Modelling &amp; Drug Design Lab, Department of Life Sciences, University of Modena and Reggio Emilia, Modena, Italy</affiliation>
    </creator>
    <creator>
      <creatorName>Pinzi, Luca</creatorName>
      <givenName>Luca</givenName>
      <familyName>Pinzi</familyName>
      <affiliation>Molecular Modelling &amp; Drug Design Lab, Department of Life Sciences, University of Modena and Reggio Emilia, Modena, Italy</affiliation>
    </creator>
    <creator>
      <creatorName>Sturm, Noé</creatorName>
      <givenName>Noé</givenName>
      <familyName>Sturm</familyName>
      <affiliation>Molecular Modelling &amp; Drug Design Lab, Department of Life Sciences, University of Modena and Reggio Emilia, Modena, Italy</affiliation>
    </creator>
    <creator>
      <creatorName>Tinivella, Annachiara</creatorName>
      <givenName>Annachiara</givenName>
      <familyName>Tinivella</familyName>
      <affiliation>Molecular Modelling &amp; Drug Design Lab, Department of Life Sciences, University of Modena and Reggio Emilia, Modena, Italy</affiliation>
    </creator>
    <creator>
      <creatorName>Engkvist, Ola</creatorName>
      <givenName>Ola</givenName>
      <familyName>Engkvist</familyName>
      <affiliation>Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&amp;D Gothenburg, Mölndal, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>Chen, Hongming</creatorName>
      <givenName>Hongming</givenName>
      <familyName>Chen</familyName>
      <affiliation>Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&amp;D Gothenburg, Mölndal, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>Rastelli, Giulio</creatorName>
      <givenName>Giulio</givenName>
      <familyName>Rastelli</familyName>
      <affiliation>Molecular Modelling &amp; Drug Design Lab, Department of Life Sciences, University of Modena and Reggio Emilia, Modena, Italy</affiliation>
    </creator>
  </creators>
  <titles>
    <title>On the Integration of In Silico Drug Design Methods for Drug Repurposing</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2017</publicationYear>
  <subjects>
    <subject>"Marie Sklodowska-Curie Actions",  bidrug repurposing, drug discovery, molecular modeling, chemogenomics, structure-based drug design, ligand-based drug design, machine learning, transcriptomics</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2017-05-23</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/822660</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.3389/fphar.2017.00298</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/bigchem</relatedIdentifier>
  </relatedIdentifiers>
  <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;Drug repurposing has become an important branch of drug discovery. Several computational approaches that help to uncover new repurposing opportunities and aid the discovery process have been put forward, or adapted from previous applications. A number of successful examples are now available. Overall, future developments will greatly benefit from integration of different methods, approaches and disciplines. Steps forward in this direction are expected to help to clarify, and therefore to rationally predict, new drug&amp;ndash;target, target&amp;ndash;disease, and ultimately drug&amp;ndash;disease associations.&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/H2020/676434/">676434</awardNumber>
      <awardTitle>Big Data in Chemistry</awardTitle>
    </fundingReference>
  </fundingReferences>
</resource>
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