Dataset Open Access

784 promiscuity cliffs from ChEMBL

Dimova, Dilyana; Gilberg, Erik; Bajorath, Jürgen


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<resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-3" xsi:schemaLocation="http://datacite.org/schema/kernel-3 http://schema.datacite.org/meta/kernel-3/metadata.xsd">
  <identifier identifierType="DOI">10.5281/zenodo.200393</identifier>
  <creators>
    <creator>
      <creatorName>Dimova, Dilyana</creatorName>
      <affiliation>Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>Gilberg, Erik</creatorName>
      <affiliation>Pharmaceutical Institute, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>Bajorath, Jürgen</creatorName>
      <affiliation>Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany</affiliation>
    </creator>
  </creators>
  <titles>
    <title>784 Promiscuity Cliffs From Chembl</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2016</publicationYear>
  <subjects>
    <subject>Active compounds</subject>
    <subject>Multi-target activities</subject>
    <subject>Interference compounds</subject>
    <subject>Polypharmacology</subject>
    <subject>Promiscuity cliffs</subject>
    <subject>Structure-activity relationships</subject>
    <subject>PAINS</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2016-12-12</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/200393</alternateIdentifier>
  </alternateIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;Reported are the 784 promiscuity cliffs formed by compounds from medicinal chemistry sources. Compounds forming cliffs are provided as SMILES. For each compound its promiscuity degree (PD) and the list of ChEMBL target IDs are provided. &lt;/p&gt;</description>
  </descriptions>
</resource>
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