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Robustness of Biological Activity Spectra Predicting by Computer Program PASS for Noncongeneric Sets of Chemical Compounds.

Vladimir PoroikovDmitrii FilimonovYulia V. BorodinaA. A. LaguninA. Kos
Published in: J. Chem. Inf. Comput. Sci. (2000)
Keyphrases
  • chemical compounds
  • drug discovery
  • biological systems
  • biological networks
  • biological data
  • structural features
  • graph databases
  • molecular biology
  • graph kernels