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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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{
  "description": "<p>The manuscript, supporting data and codes for the manuscript:</p>\n\n<p>&quot;Machine learning analysis of tauRAMD trajectories to decipher molecular determinants of drug-target residence times&quot; of&nbsp; Kokh DB, Kaufman T, Kister B, Wade RC., Front. Mol. Biosci., 24 May 2019 | <a href=\"https://doi.org/10.3389/fmolb.2019.00036\">https://doi.org/10.3389/fmolb.2019.00036</a></p>\n\n<p><a href=\"https://zenodo.org/api/files/81bc9d41-936a-41b2-9a55-fc167f9f476f/fmolb-06-00036.pdf?versionId=a85dc17f-6e49-4cd8-88db-368db5d3e300\">fmolb-06-00036.pdf&nbsp; </a>- paper<br>\n<a href=\"https://zenodo.org/api/files/81bc9d41-936a-41b2-9a55-fc167f9f476f/HSP90.tar.gz\">HSP90.tar.gz&nbsp; </a>- topology and coordinate files for all&nbsp; complexes used in RAMD simulations</p>\n\n<p><a href=\"https://zenodo.org/api/files/81bc9d41-936a-41b2-9a55-fc167f9f476f/ML-HSP90-v2.1.tar.gz?versionId=4d8856a1-5ca4-4f70-9dd3-bf6e63107cc6\">ML-HSP90-v2.1.tar.gz&nbsp; </a>- scripts and input data for ML analysis of ligand dissociation reported in the paper<br>\n<br>\n&nbsp;</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "HITS gGmbH", 
      "@id": "https://orcid.org/0000-0002-4687-6572", 
      "@type": "Person", 
      "name": "Daria B. Kokh"
    }, 
    {
      "affiliation": "HITS gGmbH, Heidelberg University", 
      "@type": "Person", 
      "name": "Tom Kaufmann"
    }, 
    {
      "affiliation": "HITS gGmbH, Heidelberg University", 
      "@type": "Person", 
      "name": "Bastian Kister"
    }, 
    {
      "affiliation": "HITS gGmbH, Heidelberg University", 
      "@id": "https://orcid.org/0000-0001-5951-8670", 
      "@type": "Person", 
      "name": "Rebecca C. Wade"
    }
  ], 
  "headline": "Machine Learning Analysis of \u03c4RAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times", 
  "image": "https://zenodo.org/static/img/logos/zenodo-gradient-round.svg", 
  "datePublished": "2019-03-27", 
  "keywords": [
    "Machine Learning", 
    "tauRAMD", 
    "drug-protein residence time", 
    "structure-kinetic relationship (SKRs)", 
    "drug-target binding kinetics"
  ], 
  "version": "2.3", 
  "url": "https://zenodo.org/record/3522753", 
  "contributor": [
    {
      "affiliation": "Heidelberg Institute for Theoretical Studies (HITS),Heidelberg, Germany", 
      "@id": "https://orcid.org/0000-0002-4687-6572", 
      "@type": "Person", 
      "name": "Daria B. Kokh"
    }, 
    {
      "affiliation": "Heidelberg University; Heidelberg Institute for Theoretical Studies (HITS),Heidelberg, Germany", 
      "@type": "Person", 
      "name": "Tom Kaufmann"
    }, 
    {
      "affiliation": "Heidelberg University, Heidelberg Institute for Theoretical Studies (HITS); Heidelberg, Germany", 
      "@type": "Person", 
      "name": "Bastian Kister"
    }, 
    {
      "affiliation": "Heidelberg University, Heidelberg Institute for Theoretical Studies (HITS); Heidelberg, Germany", 
      "@type": "Person", 
      "name": "Rebecca C. Wade"
    }
  ], 
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.5281/zenodo.3522753", 
  "@id": "https://doi.org/10.5281/zenodo.3522753", 
  "@type": "ScholarlyArticle", 
  "name": "Machine Learning Analysis of \u03c4RAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times"
}
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