MOLTRA-II. New Three Dimensional Descriptors of the Hydrogen Bond

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Published: Sep 10, 2018
DOI: https://doi.org/10.18097/BMCRM00069
Keywords:
3-D descriptors hydrogen bond descriptors

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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

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.

Article Details

How to Cite
Trepalin, S., Yarkov, A., & Raevsky, O. (2018). MOLTRA-II. New Three Dimensional Descriptors of the Hydrogen Bond. Biomedical Chemistry: Research and Methods, 1(3), e00069. https://doi.org/10.18097/BMCRM00069
Issue
Vol. 1 No. 3 (2018)
Section
PROTOCOLS OF EXPERIMENTS, USEFUL MODELS, PROGRAMS AND SERVICES

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