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"DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases.

Candida ManelfiValerio TazzariFilippo LunghiniCarmen CerchiaAnna FavaAlessandro PedrettiPieter F. W. StoutenGiulio VistoliAndrea Rosario Beccari
Published in: J. Cheminformatics (2024)
Keyphrases
  • machine learning models
  • machine learning
  • association rules
  • multi class
  • higher order
  • image classification
  • machine learning approaches
  • predictive model
  • object retrieval