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Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands.

John BinaméNathalie MeuriceLaurence LeherteJanice I. GlasgowSuzanne FortierDaniel P. Vercauteren
Published in: J. Chem. Inf. Model. (2004)
Keyphrases
  • critical points
  • vector field
  • scale space
  • morse theory
  • reference points
  • gaussian scale space
  • neural network
  • saddle points
  • scalar field
  • drug discovery
  • object recognition
  • training set
  • endpoints
  • deep structure