The HYBOT 3D MF Application and it Integration with CoMFA

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Published: Sep 7, 2018
DOI: https://doi.org/10.18097/BMCRM00073
Keywords:
QSAR CoMFA HYBOT molecular fields

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V.S. Skvortsov
Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia; Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow, 119121 Russia
A.V. Mikurova
Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia; Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow, 119121 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 “HYBOT 3D MF” based on the potential “6-8” modified by using HYBOT hydrogen bonding factors has been developed. An integration with “QSAR and Advanced CoMFA” module of the SYBYL-X is performed by set of macros written in SPL. A full working version of the program is available at http://www.ibmc.msk.ru/HYBOT3D. For a number of sets of chemical compounds having pronounced differences in groups with the hydrogen bonding potential, the use of HYBOT 3D MF fields makes it possible to improve the predictive power of models created by the CoMFA technology.

Article Details

How to Cite
Skvortsov, V., Mikurova, A., & Raevsky, O. (2018). The HYBOT 3D MF Application and it Integration with CoMFA. Biomedical Chemistry: Research and Methods, 1(3), e00073. https://doi.org/10.18097/BMCRM00073
Issue
Vol. 1 No. 3 (2018)
Section
PROTOCOLS OF EXPERIMENTS, USEFUL MODELS, PROGRAMS AND SERVICES

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