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Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations.

Oliver KochDaniel CappelMonika NockerTimo JägerLeopold FlohéChristoph A. SotrifferPaul M. Selzer
Published in: J. Cheminformatics (2011)
Keyphrases
  • drug discovery
  • probabilistic model
  • data structure
  • binding sites
  • data warehouse
  • network structure
  • ensemble methods
  • virtual screening