Bioactivity Profile Similarities to Expand the Repertoire of COVID-19 Drugs.
J Chem Inf Model
; 60(12): 5730-5734, 2020 12 28.
Article
en En
| MEDLINE
| ID: mdl-32672454
ABSTRACT
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.
Texto completo:
1
Base de datos:
MEDLINE
Asunto principal:
Antivirales
/
Reposicionamiento de Medicamentos
/
SARS-CoV-2
/
Tratamiento Farmacológico de COVID-19
Límite:
Humans
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2020
Tipo del documento:
Article
País de afiliación:
España