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ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation.

Gregory W. KyroAnton MorgunovRafael I. BrentVictor S. Batista
Published in: J. Chem. Inf. Model. (2024)
Keyphrases
  • active learning
  • three dimensional
  • high level
  • drug discovery
  • protein structure prediction
  • molecular structures
  • training data
  • pairwise
  • protein sequences
  • computational biology
  • drug design