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

Miquel DuranFrigola | Zendy; Martino Bertoni | Zendy; Roi Blanco | Zendy; Víctor Cerdán Martínez | Zendy; Eduardo Pauls | Zendy; Víctor Alcalde | Zendy; Gemma Turón | Zendy; Núria Villegas | Zendy; Adrià FernándezTorras | Zendy; Carles Pons | Zendy; Lídia Mateo | Zendy; Oriol Guitart-Pla | Zendy; Pau Badia-i-Mompel | Zendy; Aleix Gimeno | Zendy; Nicolás Soler | Zendy; Isabelle BrunHeath | Zendy; Hugo Zaragoza | Zendy; Patrick Aloy | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

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

Author(s) -

Miquel DuranFrigola,

Martino Bertoni,

Roi Blanco,

Víctor Cerdán Martínez,

Eduardo Pauls,

Víctor Alcalde,

Gemma Turón,

Núria Villegas,

Adrià FernándezTorras,

Carles Pons,

Lídia Mateo,

Oriol Guitart-Pla,

Pau Badia-i-Mompel,

Aleix Gimeno,

Nicolás Soler,

Isabelle BrunHeath,

Hugo Zaragoza,

Patrick Aloy

Publication year - 2020

Publication title -

journal of chemical information and modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.24

H-Index - 160

eISSN - 1549-960X

pISSN - 1549-9596

DOI - 10.1021/acs.jcim.0c00420

Subject(s) - covid-19 , repertoire , drug , chemical space , asset (computer security) , computational biology , drug discovery , computer science , set (abstract data type) , resource (disambiguation) , outbreak , medicine , biology , pharmacology , bioinformatics , infectious disease (medical specialty) , virology , disease , computer security , physics , computer network , pathology , acoustics , programming language

Until a vaccine becomes available, the current repertoire of drugs is our only therapeutic asset to fight the SARS-CoV-2 outbreak. Indeed, emergency clinical trials have been launched to assess the effectiveness of many marketed drugs, tackling the decrease of viral load through several mechanisms. Here, 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 1 million 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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research