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What Are the Limits of Applicability for Graph Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of Aromatic Compounds with TOPS-MODE Descriptors.

Ernesto EstradaHumberto González Díaz
Published in: J. Chem. Inf. Comput. Sci. (2003)
Keyphrases
  • graph theoretic
  • drug discovery
  • keypoints
  • shape descriptors
  • neural network
  • fourier descriptors
  • search algorithm
  • image retrieval
  • feature vectors
  • early stage
  • image descriptors
  • statistical moments