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Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries.

Toni SivulaLaxman YetukuriTuomo KalliokoskiHeikki KäsnänenAntti PosoIna Pöhner
Published in: J. Chem. Inf. Model. (2023)
Keyphrases
  • machine learning
  • virtual screening
  • drug discovery
  • chemical structures
  • indexing structure
  • database
  • databases
  • data mining
  • multimedia