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A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds.

Igor I. BaskinVladimir A. PalyulinNikolai S. Zefirov
Published in: J. Chem. Inf. Comput. Sci. (1997)
Keyphrases
  • chemical compounds
  • structural features
  • drug discovery
  • graph kernels
  • biological networks
  • graph data
  • pairwise
  • structural properties
  • subgraph isomorphism
  • relational databases
  • graph structure
  • graph databases