Machine learning enabled identification of potential SARS-CoV-2 3CLpro inhibitors based on fixed molecular fingerprints and Graph-CNN neural representations()

AIM: Rapidly developing AI and machine learning (ML) technologies can expedite therapeutic development and in the time of current pandemic their merits are particularly in focus. The purpose of this study was to explore various ML approaches for molecular property prediction and illustrate their uti...

Descripción completa

Detalles Bibliográficos
Autores principales: Haneczok, Jacek, Delijewski, Marcin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Inc. 2021
Materias:
Special Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8159673/
https://www.ncbi.nlm.nih.gov/pubmed/34052441
http://dx.doi.org/10.1016/j.jbi.2021.103821

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8159673/
https://www.ncbi.nlm.nih.gov/pubmed/34052441
http://dx.doi.org/10.1016/j.jbi.2021.103821

Ejemplares similares