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Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times

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


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  <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>The manuscript, supporting data and codes 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., Front. Mol. Biosci., 24 May 2019 | https://doi.org/10.3389/fmolb.2019.00036

fmolb-06-00036.pdf  - paper
HSP90.tar.gz  - topology and coordinate files for all  complexes used in RAMD simulations

ML-HSP90-v2.1.tar.gz  - scripts and input data for ML analysis of ligand dissociation reported in the paper

 </dc:description>
  <dc:identifier>https://zenodo.org/record/3522753</dc:identifier>
  <dc:identifier>10.5281/zenodo.3522753</dc:identifier>
  <dc:identifier>oai:zenodo.org:3522753</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:10.3389/fmolb.2019.00036</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>Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
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