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Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors.

Klaudia CabaViet-Khoa Tran-NguyenTaufiq RahmanPedro J. Ballester
Published in: J. Cheminformatics (2024)
Keyphrases
  • machine learning
  • virtual screening
  • machine learning methods
  • decision trees
  • chemical structures
  • database
  • feature selection
  • knowledge discovery
  • transfer learning
  • biologically inspired