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

Contact person(s)
Daria B. Kokh
Researcher(s)
Tom Kaufmann; Bastian Kister; Rebecca C. Wade

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

 

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