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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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{
  "description": "<p>Supporting data and code 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., (2019) submitted.</p>\n\n<p>&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", 
      "@type": "Person", 
      "name": "Rebecca C. Wade"
    }
  ], 
  "url": "https://zenodo.org/record/2652166", 
  "datePublished": "2019-03-27", 
  "keywords": [
    "Machine Learning", 
    "tauRAMD", 
    "drug-protein residence time", 
    "structure-kinetic relationship (SKRs)", 
    "drug-target binding kinetics"
  ], 
  "version": "1.0", 
  "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.2652166", 
  "@id": "https://doi.org/10.5281/zenodo.2652166", 
  "@type": "SoftwareSourceCode", 
  "name": "Supporting data and code for:  Machine Learning analysis of protein-ligand interaction fingerprints (IF) extracted from tau-RAMD dissociation trajectories for inhibitors of HSP90"
}
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