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Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system.
Olexander Yakovenko
Alexander A. Oliferenko
Volodymyr G. Bdzhola
Vladimir A. Palyulin
Nikolai S. Zefirov
Published in:
J. Comput. Chem. (2008)
Keyphrases
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virtual screening
chemical structures
data sets
data structure
data warehouse
drug discovery
similarity searching