Molecular Informatics, volume 39, issue 12, pages 2000080

A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL)

Publication typeJournal Article
Publication date2020-05-14
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor3.6
ISSN18681743, 18681751
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.

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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.
GOST all authors (up to 50) Copy
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.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1002/minf.202000080
UR - https://doi.org/10.1002/minf.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
PB - Wiley
SP - 2000080
IS - 12
VL - 39
PMID - 32363750
SN - 1868-1743
SN - 1868-1751
ER -
BibTex |
Cite this
BibTex Copy
@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/minf.202000080},
number = {12},
pages = {2000080},
doi = {10.1002/minf.202000080}
}
MLA
Cite this
MLA Copy
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/minf.202000080.
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