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Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability.

Oliver LaufkötterNoé SturmJürgen BajorathHongming ChenOla Engkvist
Published in: J. Cheminformatics (2019)
Keyphrases
  • prediction accuracy
  • structural information
  • prediction algorithm
  • prediction error
  • prediction model
  • real time
  • data mining
  • feature selection
  • fingerprint verification