These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
duranfrigola_etal_ms_covid19_2020-2.pdf (3.1 MB)
Bioactivity Profile Similarities to Expand the Repertoire of COVID-19 Drugs
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
revised on 29.04.2020 and posted on 30.04.2020by 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
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.