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Training recurrent neural networks as generative neural networks for molecular structures: how does it impact drug discovery?

Sofia D'SouzaPrema KvSeetharaman Balaji
Published in: Expert opinion on drug discovery (2022)
The simplicity of SMILES notation makes it suitable for training a sequence-based model such as a recurrent neural network. However, models that could be trained on molecular graphs to generate molecular structures which could be synthesized could open new possibility for valid molecule generation and synthetic feasibility.
Keyphrases
  • neural network
  • drug discovery
  • minimally invasive
  • mass spectrometry