Protein–ligand affinity prediction via Jensen-Shannon divergence of molecular dynamics simulation trajectories
Predicting the binding affinity between proteins and ligands is a critical task in drug discovery. Although various computational methods have been proposed to estimate ligand target affinity, the method of Yasuda et al. (2022) ranks affinities based on the dynamic behavior obtained from molecular d...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Biophysical Society of Japan
2025-08-01
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| coleção: | Biophysics and Physicobiology |
| Assuntos: | |
| Acesso em linha: | https://doi.org/10.2142/biophysico.bppb-v22.0015 |
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