Biomedical Chemistry Research and Methods, volume 1, issue 3, pages e00073

The HYBOT 3D MF Application and it Integration with CoMFA

V. S. Skvortsov ¹

A V Mikurova ¹

O A Raevsky ²

Institute of Physiologically Active Compounds of the Russian Academy of Sciences, Chernogolovka, Russia; Institute of Biomedical Chemistry, Moscow, Russia

Institute of Physiologically Active Compounds of the Russian Academy of Sciences, Chernogolovka, Russia |

Publication type: Journal Article

Publication date: 2018-10-03

Institute of Biomedical Chemistry

Journal: Biomedical Chemistry Research and Methods

SJR: —

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ISSN: 26187531

DOI: 10.18097/bmcrm00073

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General Medicine

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.