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Application of Support Vector Machine to Three-Dimensional Shape-Based Virtual Screening Using Comprehensive Three-Dimensional Molecular Shape Overlay with Known Inhibitors.

Tomohiro SatoHitomi YukiDaisuke TakayaShunta SasakiAkiko TanakaTeruki Honma
Published in: J. Chem. Inf. Model. (2012)
Keyphrases
  • three dimensional
  • support vector machine
  • virtual screening
  • shape representation
  • drug discovery
  • machine learning
  • training data
  • knn
  • data collection
  • chemical structures