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The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Computational techniques can speed up the identification of hits and accelerate the development of candidate molecules for drug discovery. Among techniques for predicting relative binding affinities, the most consistently accurate is free energy perturbation (FEP), a class of rigorous physics-based...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10576784/ https://www.ncbi.nlm.nih.gov/pubmed/37838760 http://dx.doi.org/10.1038/s42004-023-01019-9 |