The HYBOT 3D MF Application and it Integration with CoMFA

  • 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
Keywords: QSAR, CoMFA, HYBOT, molecular fields

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.

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Published
2018-09-07
Section
Protocols of Experiments, Useful Models, Programs and Services