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Supporting data and code for: Machine Learning analysis of protein-ligand interaction fingerprints (IF) extracted from tau-RAMD dissociation trajectories for inhibitors of HSP90

Daria B. Kokh; Tom Kaufmann; Bastian Kister; Rebecca C. Wade


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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:contributor>Daria B. Kokh</dc:contributor>
  <dc:contributor>Tom Kaufmann</dc:contributor>
  <dc:contributor>Bastian Kister</dc:contributor>
  <dc:contributor>Rebecca C. Wade</dc:contributor>
  <dc:creator>Daria B. Kokh</dc:creator>
  <dc:creator>Tom Kaufmann</dc:creator>
  <dc:creator>Bastian Kister</dc:creator>
  <dc:creator>Rebecca C. Wade</dc:creator>
  <dc:date>2019-03-27</dc:date>
  <dc:description>Supporting data and code for the manuscript:

"Machine learning analysis of tauRAMD trajectories to decipher molecular determinants of drug-target residence times" of  Kokh DB, Kaufman T, Kister B, Wade RC., (2019) submitted.

 </dc:description>
  <dc:identifier>https://zenodo.org/record/2652166</dc:identifier>
  <dc:identifier>10.5281/zenodo.2652166</dc:identifier>
  <dc:identifier>oai:zenodo.org:2652166</dc:identifier>
  <dc:relation>info:eu-repo/grantAgreement/EC/H2020/785907/</dc:relation>
  <dc:relation>info:eu-repo/grantAgreement/EC/FP7/211528/</dc:relation>
  <dc:relation>info:eu-repo/grantAgreement/EC/FP7/115366/</dc:relation>
  <dc:relation>doi:10.5281/zenodo.2611620</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Machine Learning</dc:subject>
  <dc:subject>tauRAMD</dc:subject>
  <dc:subject>drug-protein residence time</dc:subject>
  <dc:subject>structure-kinetic relationship (SKRs)</dc:subject>
  <dc:subject>drug-target binding kinetics</dc:subject>
  <dc:title>Supporting data and code for:  Machine Learning analysis of protein-ligand interaction fingerprints (IF) extracted from tau-RAMD dissociation trajectories for inhibitors of HSP90</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>software</dc:type>
</oai_dc:dc>
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