Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds
Orlov A. A., Khvatov E. V., Koruchekov A. A., Nikitina A. A., Zolotareva A. D., Eletskaya A. A., Kozlovskaya L. I., Palyulin V. A., Horvath D., Osolodkin D. I., Varnek A.
Molecular Informatics
Vol.38, Issue5, Num.1800166
Опубликовано: 2019
Тип ресурса: Статья
DOI:10.1002/minf.201800166
Аннотация:
Recent outbreaks of dangerous viral infections, such as Ebola virus disease, Zika fever, etc., are forcing the search for new antiviral compounds. Preferably, such compounds should possess broad-spectrum antiviral activity, as the development of drugs for the treatment of dozens of viral infections lacking specific treatment would require significant resources. Antiviral activity data present in public resources are very sparse and further investigation of structure-activity relationships is necessary. One of the strategies could be the investigation of chemical space around known active compounds and assessment of activity against closely related viruses in order to fill in the antiviral activity matrix. Here we present an investigation of antiviral activity using universal maps built with generative topographic mapping (GTM) algorithm. The GTM-based maps were used to find commercially available compounds in close proximity to already known compounds with anti-flaviviral and anti-ente
Ключевые слова:
antiviral activity; biological activity prediction; enteroviruses; flaviviruses; generative topographic mapping
antivirus agent; antivirus agent; algorithm; antiviral activity; Article; Enterovirus; Enterovirus A; Enterovirus B; Enterovirus C; Flavivirus; generative topographic mapping; in vitro study; nonhuman; priority journal; structure activity relation; tick borne encephalitis; Tick borne encephalitis virus; virus infection; animal; cell line; cell survival; chemical structure; chemistry; drug effect; microbial sensitivity test; pig; Algorithms; Animals; Antiviral Agents; Cell Line; Cell Survival; Encephalitis Viruses, Tick-Borne; Microbial Sensitivity Tests; Molecular Structure; Swine
Язык текста: Английский
ISSN: 1868-1751
Orlov A. A. Anton Anatolyevich 1991-
Khvatov E. V.
Koruchekov A. A.
Nikitina A. A.
Zolotareva A. D.
Eletskaya A. A.
Kozlovskaya L. I. Lyubov` Igorevna 1984-
Palyulin V. A.
Horvath D.
Osolodkin D. I. Dmitrij Ivanovich 1985-
Varnek A.
Орлов А. А. Антон Анатольевич 1991-
Хватов Е. В.
Коручеков А. А.
Никитина А. А.
Золотарева А. Д.
Елецкайа А. А.
Козловская Л. И. Любовь Игоревна 1984-
Палюлин В. А.
Хорватх Д.
Осолодкин Д. И. Дмитрий Иванович 1985-
Варнек А.
Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds
Текст визуальный непосредственный
Molecular Informatics
Wiley-VCH
Vol.38, Issue5 Num.1800166
2019
Статья
antiviral activity biological activity prediction enteroviruses flaviviruses generative topographic mapping
antivirus agent antivirus agent algorithm antiviral activity Article Enterovirus Enterovirus A Enterovirus B Enterovirus C Flavivirus generative topographic mapping in vitro study nonhuman priority journal structure activity relation tick borne encephalitis Tick borne encephalitis virus virus infection animal cell line cell survival chemical structure chemistry drug effect microbial sensitivity test pig Algorithms Animals Antiviral Agents Cell Line Cell Survival Encephalitis Viruses, Tick-Borne Microbial Sensitivity Tests Molecular Structure Swine
Recent outbreaks of dangerous viral infections, such as Ebola virus disease, Zika fever, etc., are forcing the search for new antiviral compounds. Preferably, such compounds should possess broad-spectrum antiviral activity, as the development of drugs for the treatment of dozens of viral infections lacking specific treatment would require significant resources. Antiviral activity data present in public resources are very sparse and further investigation of structure-activity relationships is necessary. One of the strategies could be the investigation of chemical space around known active compounds and assessment of activity against closely related viruses in order to fill in the antiviral activity matrix. Here we present an investigation of antiviral activity using universal maps built with generative topographic mapping (GTM) algorithm. The GTM-based maps were used to find commercially available compounds in close proximity to already known compounds with anti-flaviviral and anti-ente