MOLTRA-II. New three dimensional descriptors of the hydrogen bond

  • S.V. Trepalin Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia
  • A.V. Yarkov Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia
  • O.A. Raevsky Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia
Keywords: 3-D descriptors, hydrogen bond descriptors

Abstract

The program MOLTRA-II, created on the basis of the CHEmical Databases management system CHED, is supplemented by the possibility of calculating new descriptors based on the three-dimensional structure and hydrogen bond parameters. The program calculates PSA descriptors (Polar Surface Area), OSA (Optimal Structure Area) and energy of the hydrogen bond.

References

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Published
2018-09-10
Section
Protocols of Experiments, Useful Models, Programs and Services