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Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs.

Andrey MelnikovVladimir A. PalyulinNikolai S. Zefirov
Published in: J. Chem. Inf. Model. (2007)
Keyphrases
  • drug discovery
  • drug design
  • three dimensional
  • weighted graph
  • empirical studies
  • graph matching
  • graph data
  • data sets
  • neural network
  • graph model
  • spanning tree
  • small world