Biomedical Chemistry: Research and Methods, 2018, 1(3), e00073
The 40th Anniversary of the Institute of Physiologically Active Compounds of the Russian Academy of Sciences

The HYBOT 3D MF Application and it Integration with CoMFA

V. S. Skvortsov1,2*,A.V. Mikurova1,2, O. A. Raevsky1

1Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia,*e-mail:
2Institute of Biomedical Chemistry, 10 Pogodinskaya Street, Moscow, 119121, Russia

Key words: acetylcholine QSAR; CoMFA; HYBOT; molecular fields

DOI: 10.18097/BMCRM00073

The whole version of this paper is available in Russian.

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 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.

Figure 1. An example of CoMFA steric field definition and grouping grid points as variables (components).

Figure 2. The view of dialog for calculating parameters of donor or acceptor molecular field HYBOT 3D MF.

Table 1. Statistical parameters of CoMFA models for various sets of arguments (example from SYBYL, table JACS, 21 steroids).

Table 2. List of models, using CoMFA and CoMSIA for prediction inhibition of aldose reductase by flavonoid compounds (EC [12].


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


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