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A novel descriptor based on atom-pair properties.

Masataka Kuroda
Published in: Journal of cheminformatics (2017)
The novel descriptor proposed in this work can potentially be used to make highly accurate predictive models. This new concept in descriptors is expected to be useful for developing novel predictive methods with quick training and high accuracy.
Keyphrases
  • molecular dynamics
  • high resolution
  • virtual reality
  • mass spectrometry