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Bioactivity Profile Similarities to Expand the Repertoire of COVID-19 Drugs

preprint
revised on 29.04.2020 and posted on 30.04.2020 by Miquel Duran-Frigola, Martino Bertoni, Eduardo Pauls, Victor Alcalde, Gemma Turon, Nuria Villegas, Adria Fernandez-Torras, Carles Pons, Lidia Mateo, Oriol Guitart-Pla, Pau Badia-i-Mompel, Aleix Gimeno, Nicolas Soler, Isabelle Brun-Heath, Patrick Aloy
We present an online resource, based on small-molecule bioactivity signatures and natural language processing, to expand the portfolio of compounds with potential to treat COVID-19. By comparing the set of drugs reported to be potentially active against SARS-CoV-2 to a universe of 1M bioactive molecules, we identify compounds that display analogous chemical and functional features to the current COVID-19 candidates. Searches can be filtered by level of evidence and mechanism of action, and results can be restricted to drug molecules or include the much broader space of bioactive compounds. Moreover, we allow users to contribute COVID-19 drug candidates, which are automatically incorporated to the pipeline once per day. The computational platform, as well as the source code, is available at https://sbnb.irbbarcelona.org/covid19.

History

Email Address of Submitting Author

miquel.duran@irbbarcelona.org

Institution

Institute for Research in Biomedicine (IRB Barcelona)

Country

Spain

ORCID For Submitting Author

0000-0002-9906-6936

Declaration of Conflict of Interest

No conflict of interest

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in Journal of Chemical Information and Modeling

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