Unsupervised deep learning for molecular dynamics simulations: a novel analysis of protein–ligand interactions in SARS-CoV-2 M(pro)

Molecular dynamics (MD) simulations, which are central to drug discovery, offer detailed insights into protein–ligand interactions. However, analyzing large MD datasets remains a challenge. Current machine-learning solutions are predominantly supervised and have data labelling and standardisation is...

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Detalles Bibliográficos
Autores principales: Mustali, Jessica, Yasuda, Ikki, Hirano, Yoshinori, Yasuoka, Kenji, Gautieri, Alfonso, Arai, Noriyoshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10663885/
https://www.ncbi.nlm.nih.gov/pubmed/38019981
http://dx.doi.org/10.1039/d3ra06375e

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10663885/
https://www.ncbi.nlm.nih.gov/pubmed/38019981
http://dx.doi.org/10.1039/d3ra06375e

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