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Published March 27, 2019 | Version 1.0
Software Open

Supporting data and code for: Machine Learning analysis of protein-ligand interaction fingerprints (IF) extracted from tau-RAMD dissociation trajectories for inhibitors of HSP90

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

Supporting data and code 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., (2019) submitted.

 

Files

README.md

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Additional details

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