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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| 主要な著者: | , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
The Biophysical Society of Japan
2025-08-01
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| シリーズ: | Biophysics and Physicobiology |
| 主題: | |
| オンライン･アクセス: | https://doi.org/10.2142/biophysico.bppb-v22.0015 |
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