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Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions
[Image: see text] Alchemical relative binding free energy calculations have recently found important applications in drug optimization. A series of congeneric compounds are generated from a preidentified lead compound, and their relative binding affinities to a protein are assessed in order to optim...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653111/ https://www.ncbi.nlm.nih.gov/pubmed/37862058 http://dx.doi.org/10.1021/acs.jctc.3c00842 |