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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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| Publicado no: | J Chem Inf Model |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2015
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| Assuntos: | |
| Acesso em linha: | 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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