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Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds.

Arnau Comajuncosa-CreusAksel LenesMiguel Sánchez-PalominoDylan DaltonPatrick Aloy
Published in: J. Cheminformatics (2024)
Keyphrases
  • chemical compounds
  • drug discovery
  • early stage
  • systems biology
  • structural features
  • feature vectors
  • scientific data
  • discovery process
  • visual features
  • graph databases
  • graph kernels