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Uncovering abnormal changes in logP after fluorination using molecular dynamics simulations.

Kai LiuHironori Kokubo
Published in: J. Comput. Aided Mol. Des. (2019)
Keyphrases
  • molecular dynamics simulations
  • molecular dynamics
  • anomaly detection
  • scientific data
  • information systems
  • optical flow
  • active learning
  • data collection
  • numerical simulations
  • limited resources