Статья

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

D. Horvath, A. Orlov, D. Osolodkin, A. Ishmukhametov, G. Marcou, A. Varnek,
2020

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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Версии

  • 1. Version of Record от 2020-12-01

Метаданные

Об авторах
  • D. Horvath
    Université de Strasbourg
  • A. Orlov
    Université de Strasbourg, Russian Academy of Sciences
  • D. Osolodkin
    Russian Academy of Sciences, Sechenov First Moscow State Medical University
  • A. Ishmukhametov
    Russian Academy of Sciences, Sechenov First Moscow State Medical University
  • G. Marcou
    Université de Strasbourg
  • A. Varnek
    Université de Strasbourg
Название журнала
  • Molecular Informatics
Том
  • 39
Выпуск
  • 12
Номер гранта
  • undefined
Тип документа
  • journal article
Тип лицензии Creative Commons
  • CC BY
Правовой статус документа
  • Свободная лицензия
Источник
  • scopus