Published March 27, 2019 | Version 2.3
Journal article Open

Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times

Creators

  • 1. HITS gGmbH
  • 2. HITS gGmbH, Heidelberg University

Contributors

Contact person:

  • 1. Heidelberg Institute for Theoretical Studies (HITS),Heidelberg, Germany
  • 2. Heidelberg University; Heidelberg Institute for Theoretical Studies (HITS),Heidelberg, Germany
  • 3. Heidelberg University, Heidelberg Institute for Theoretical Studies (HITS); Heidelberg, Germany

Description

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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fmolb-06-00036.pdf

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Additional details

Related works

Is cited by
Journal article: 10.3389/fmolb.2019.00036 (DOI)

Funding

HBP SGA2 – Human Brain Project Specific Grant Agreement 2 785907
European Commission
PRACE – Partnership for Advanced Computing in Europe 211528
European Commission
K4DD – Kinetics for Drug Discovery (K4DD) 115366
European Commission