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Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method.

Sandra HandschuhMarkus WagenerJohann Gasteiger
Published in: J. Chem. Inf. Comput. Sci. (1998)
Keyphrases
  • hybrid method
  • chemical structures
  • combining multiple clusterings
  • similarity searching
  • hybrid algorithm
  • chemical compounds
  • virtual screening
  • genetic algorithm
  • support vector machine
  • similarity search
  • data sets