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Is Ring Breaking Feasible in Relative Binding Free Energy Calculations?
Our interest is relative binding free energy (RBFE) calculations based on molecular simulations. These are promising tools for lead optimization in drug discovery, computing changes in binding free energy due to modifications of a lead compound. However, in the “alchemical” framework for RBFE calcul...
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| Publicat a: | J Chem Inf Model |
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| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2015
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4489933/ https://ncbi.nlm.nih.gov/pubmed/25835054 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.5b00057 |
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