Journal article Open Access

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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    <subfield code="a">&lt;p&gt;The manuscript, supporting data and codes for the manuscript:&lt;/p&gt;

&lt;p&gt;&amp;quot;Machine learning analysis of tauRAMD trajectories to decipher molecular determinants of drug-target residence times&amp;quot; of&amp;nbsp; Kokh DB, Kaufman T, Kister B, Wade RC., Front. Mol. Biosci., 24 May 2019 | &lt;a href="https://doi.org/10.3389/fmolb.2019.00036"&gt;https://doi.org/10.3389/fmolb.2019.00036&lt;/a&gt;&lt;/p&gt;

&lt;p&gt;&lt;a href="https://zenodo.org/api/files/81bc9d41-936a-41b2-9a55-fc167f9f476f/fmolb-06-00036.pdf?versionId=a85dc17f-6e49-4cd8-88db-368db5d3e300"&gt;fmolb-06-00036.pdf&amp;nbsp; &lt;/a&gt;- paper&lt;br&gt;
&lt;a href="https://zenodo.org/api/files/81bc9d41-936a-41b2-9a55-fc167f9f476f/HSP90.tar.gz"&gt;HSP90.tar.gz&amp;nbsp; &lt;/a&gt;- topology and coordinate files for all&amp;nbsp; complexes used in RAMD simulations&lt;/p&gt;

&lt;p&gt;&lt;a href="https://zenodo.org/api/files/81bc9d41-936a-41b2-9a55-fc167f9f476f/ML-HSP90-v2.1.tar.gz?versionId=4d8856a1-5ca4-4f70-9dd3-bf6e63107cc6"&gt;ML-HSP90-v2.1.tar.gz&amp;nbsp; &lt;/a&gt;- scripts and input data for ML analysis of ligand dissociation reported in the paper&lt;br&gt;
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