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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| 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 |