Biomedical Chemistry: Research and Methods, 2018, 1(3), e00069
The 40th Anniversary of the Institute of Physiologically Active Compounds of the Russian Academy of Sciences

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

S. V. Trepalin, A. V. Yarkov* , O. A. Raevsky

Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia;*e-mail: yarkov@ipac.ac.ru

Key words: 3-D descriptors; hydrogen bond descriptors

DOI: 10.18097/BMCRM00069

The whole version of this paper is available in Russian.

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.
Figure 1. Example of descriptors calculation.

ACKNOWLEDGEMENTS

The work was performed within the framework of the state task for 2018 (the topic number 0090-2017-0020).

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