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Conformational Sampling for Large-Scale Virtual Screening: Accuracy versus Ensemble Size.

Axel GriewelOle KayserJochen SchlosserMatthias Rarey
Published in: J. Chem. Inf. Model. (2009)
Keyphrases
  • virtual screening
  • training data
  • real world
  • training set
  • high precision
  • similarity searching
  • low dimensional
  • roc curve
  • drug discovery
  • chemical structures