Daria B. Kokh
Tom Kaufmann
Bastian Kister
Rebecca C. Wade
Daria B. Kokh
Tom Kaufmann
Bastian Kister
Rebecca C. Wade
2019-03-27
<p>The manuscript, supporting data and codes for the manuscript:</p>
<p>"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 | <a href="https://doi.org/10.3389/fmolb.2019.00036">https://doi.org/10.3389/fmolb.2019.00036</a></p>
<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 </a>- paper<br>
<a href="https://zenodo.org/api/files/81bc9d41-936a-41b2-9a55-fc167f9f476f/HSP90.tar.gz">HSP90.tar.gz </a>- topology and coordinate files for all complexes used in RAMD simulations</p>
<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 </a>- scripts and input data for ML analysis of ligand dissociation reported in the paper<br>
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</p>
https://doi.org/10.5281/zenodo.3522753
oai:zenodo.org:3522753
Zenodo
https://doi.org/10.3389/fmolb.2019.00036
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.2611620
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Machine Learning
tauRAMD
drug-protein residence time
structure-kinetic relationship (SKRs)
drug-target binding kinetics
Machine Learning Analysis of Ï„RAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times
info:eu-repo/semantics/article