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DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology.

Dimitar G. YonchevJürgen Bajorath
Published in: J. Comput. Aided Mol. Des. (2020)
Keyphrases
  • optimal design
  • design methodology
  • case study
  • three dimensional
  • activity theory
  • generative model
  • design process
  • computer aided
  • unsupervised learning
  • conceptual framework
  • complex engineering systems