Molecular Informatics, volume 39, issue 12, pages 2000080
A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL)
Horvath Dragos
1
,
Orlov Alexey A.
1, 2
,
Osolodkin Dmitry I.
2, 3
,
Ishmukhametov Aydar A
2, 3
,
Marcou Gilles
1
,
Varnek A. A.
1
Publication type: Journal Article
Publication date: 2020-05-14
Journal:
Molecular Informatics
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.6
ISSN: 18681743, 18681751
PubMed ID:
32363750
Organic Chemistry
Drug Discovery
Computer Science Applications
Structural Biology
Molecular Medicine
Abstract
Discovery of drugs against newly emerged pathogenic agents like the SARS‐CoV‐2 coronavirus (CoV) must be based on previous research against related species. Scientists need to get acquainted with and develop a global oversight over so‐far tested molecules. Chemography (herein used Generative Topographic Mapping, in particular) places structures on a human‐readable 2D map (obtained by dimensionality reduction of the chemical space of molecular descriptors) and is thus well suited for such an audit. The goal is to map medicinal chemistry efforts so far targeted against CoVs. This includes comparing libraries tested against various virus species/genera, predicting their polypharmacological profiles and highlighting often encountered chemotypes. Maps are challenged to provide predictive activity landscapes against viral proteins. Definition of “anti‐CoV” map zones led to selection of therein residing 380 potential anti‐CoV agents, out of a vast pool of 800 M organic compounds.
Citations by journals
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1
2
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Frontiers in Pharmacology
|
Frontiers in Pharmacology
2 publications, 20%
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Nucleic Acids Research
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Nucleic Acids Research
1 publication, 10%
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Mini-Reviews in Medicinal Chemistry
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Mini-Reviews in Medicinal Chemistry
1 publication, 10%
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Frontiers in Immunology
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Frontiers in Immunology
1 publication, 10%
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Journal of Computer-Aided Molecular Design
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Journal of Computer-Aided Molecular Design
1 publication, 10%
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Chemical Society Reviews
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Chemical Society Reviews
1 publication, 10%
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Journal of Biomolecular Structure and Dynamics
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Journal of Biomolecular Structure and Dynamics
1 publication, 10%
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Expert Opinion on Drug Discovery
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Expert Opinion on Drug Discovery
1 publication, 10%
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Molecular Informatics
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Molecular Informatics
1 publication, 10%
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1
2
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Citations by publishers
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1
2
3
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Frontiers Media S.A.
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Frontiers Media S.A.
3 publications, 30%
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Taylor & Francis
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Taylor & Francis
2 publications, 20%
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Oxford University Press
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Oxford University Press
1 publication, 10%
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Bentham Science
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Bentham Science
1 publication, 10%
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Springer Nature
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Springer Nature
1 publication, 10%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 10%
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Wiley
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Wiley
1 publication, 10%
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1
2
3
|
- 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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Horvath D. et al. A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL) // Molecular Informatics. 2020. Vol. 39. No. 12. p. 2000080.
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Horvath D., Orlov A. A., Osolodkin D. I., Ishmukhametov A. A., Marcou G., Varnek A. A. A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL) // Molecular Informatics. 2020. Vol. 39. No. 12. p. 2000080.
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TY - JOUR
DO - 10.1002/minf.202000080
UR - https://doi.org/10.1002%2Fminf.202000080
TI - A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL)
T2 - Molecular Informatics
AU - Ishmukhametov, Aydar A
AU - Horvath, Dragos
AU - Orlov, Alexey A.
AU - Osolodkin, Dmitry I.
AU - Marcou, Gilles
AU - Varnek, A. A.
PY - 2020
DA - 2020/05/14 00:00:00
PB - Wiley
SP - 2000080
IS - 12
VL - 39
PMID - 32363750
SN - 1868-1743
SN - 1868-1751
ER -
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@article{2020_Horvath,
author = {Aydar A Ishmukhametov and Dragos Horvath and Alexey A. Orlov and Dmitry I. Osolodkin and Gilles Marcou and A. A. Varnek},
title = {A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL)},
journal = {Molecular Informatics},
year = {2020},
volume = {39},
publisher = {Wiley},
month = {may},
url = {https://doi.org/10.1002%2Fminf.202000080},
number = {12},
pages = {2000080},
doi = {10.1002/minf.202000080}
}
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Horvath, Dragos, et al. “A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL).” Molecular Informatics, vol. 39, no. 12, May. 2020, p. 2000080. https://doi.org/10.1002%2Fminf.202000080.
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