Molecular Informatics, volume 38, issue 5, pages 1800166
Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds
Orlov Alexey A.
1, 2
,
Khvatov Evgeny V
1
,
Koruchekov Alexander A
1, 2
,
Nikitina Anastasia A
1, 2
,
Zolotareva Anastasia D
1, 3
,
Eletskaya Anastasia A
1, 2
,
Kozlovskaya Liubov I.
1, 3
,
Palyulin V. A.
2
,
Horvath Dragos
4
,
Osolodkin Dmitry I.
1, 2, 3
,
Varnek A. A.
4
Publication type: Journal Article
Publication date: 2019-02-19
Journal:
Molecular Informatics
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.6
ISSN: 18681743, 18681751
Organic Chemistry
Drug Discovery
Computer Science Applications
Structural Biology
Molecular Medicine
Abstract
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-enteroviral activities. Selected compounds were then assessed in cell-based assays against tick-borne encephalitis virus (TBEV) and a panel of enteroviruses. This approach allowed us to identify 23 new compounds showing anti-TBEV activity with EC50 values in micromolar and submicromolar range.
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Citations by publishers
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1
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Springer Nature
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2 publications, 28.57%
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Elsevier
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2 publications, 28.57%
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American Chemical Society (ACS)
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2 publications, 28.57%
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Wiley
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1 publication, 14.29%
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1
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Orlov A. A. et al. Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds // Molecular Informatics. 2019. Vol. 38. No. 5. p. 1800166.
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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. A. Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds // Molecular Informatics. 2019. Vol. 38. No. 5. p. 1800166.
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TY - JOUR
DO - 10.1002/minf.201800166
UR - https://doi.org/10.1002%2Fminf.201800166
TI - Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds
T2 - Molecular Informatics
AU - Khvatov, Evgeny V
AU - Koruchekov, Alexander A
AU - Nikitina, Anastasia A
AU - Zolotareva, Anastasia D
AU - Eletskaya, Anastasia A
AU - Osolodkin, Dmitry I.
AU - Orlov, Alexey A.
AU - Kozlovskaya, Liubov I.
AU - Palyulin, V. A.
AU - Horvath, Dragos
AU - Varnek, A. A.
PY - 2019
DA - 2019/02/19 00:00:00
PB - Wiley
SP - 1800166
IS - 5
VL - 38
SN - 1868-1743
SN - 1868-1751
ER -
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@article{2019_Orlov,
author = {Evgeny V Khvatov and Alexander A Koruchekov and Anastasia A Nikitina and Anastasia D Zolotareva and Anastasia A Eletskaya and Dmitry I. Osolodkin and Alexey A. Orlov and Liubov I. Kozlovskaya and V. A. Palyulin and Dragos Horvath and A. A. Varnek},
title = {Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds},
journal = {Molecular Informatics},
year = {2019},
volume = {38},
publisher = {Wiley},
month = {feb},
url = {https://doi.org/10.1002%2Fminf.201800166},
number = {5},
pages = {1800166},
doi = {10.1002/minf.201800166}
}
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MLA
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Orlov, Alexey A., et al. “Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds.” Molecular Informatics, vol. 38, no. 5, Feb. 2019, p. 1800166. https://doi.org/10.1002%2Fminf.201800166.
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