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A Chemographic Audit of Anti-Coronavirus Structure-Activity Information from Public Databases (ChEMBL)

preprint
submitted on 09.04.2020, 16:59 and posted on 10.04.2020, 10:20 by Dragos Horvath, Alexey Orlov, Dmitry Osolodkin, Gilles Marcou, Aydar A. Ishmukhametov, Alexandre Varnek

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 800M organic compounds.

Funding

FSBSI “Chumakov FSC R&D IBP RAS” (research topic no. 0837-2019-0002)

History

Email Address of Submitting Author

dhorvath@unistra.fr

Institution

Chemoinformatics Laboratory, CNRS/University of Strasbourg

Country

France

ORCID For Submitting Author

0000-0003-0173-5714

Declaration of Conflict of Interest

none

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