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Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system.

Olexander YakovenkoAlexander A. OliferenkoVolodymyr G. BdzholaVladimir A. PalyulinNikolai S. Zefirov
Published in: J. Comput. Chem. (2008)
Keyphrases
  • virtual screening
  • chemical structures
  • data sets
  • data structure
  • data warehouse
  • drug discovery
  • similarity searching