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Generation of Chemical Structures of Inhibitor and Activator Candidates for Therapeutic Target Proteins by a Transformer-Based Variational Autoencoder and Bayesian Optimization.

Yuki MatsukiyoChikashige YamanakaYoshihiro Yamanishi
Published in: J. Chem. Inf. Model. (2024)
Keyphrases
  • chemical structures
  • chemical compounds
  • combining multiple clusterings
  • similarity searching
  • drug discovery
  • hiv protease
  • high dimensional data
  • protein structure
  • amino acids