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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;
Open Access
  • Publisher: Zenodo
Abstract
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
Persistent Identifiers
Funded by
EC| HBP SGA2
Project
HBP SGA2
Human Brain Project Specific Grant Agreement 2
  • Funder: European Commission (EC)
  • Project Code: 785907
  • Funding stream: H2020
,
EC| PRACE
Project
PRACE
Partnership for Advanced Computing in Europe
  • Funder: European Commission (EC)
  • Project Code: 211528
  • Funding stream: FP7
,
EC| K4DD
Project
K4DD
Kinetics for Drug Discovery (K4DD)
  • Funder: European Commission (EC)
  • Project Code: 115366
  • Funding stream: FP7
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