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Assessing the stability of free-energy perturbation calculations by performing variations in the method
We have calculated relative binding affinities for eight tetrafluorophenyl-triazole-thiogalactoside inhibitors of galectin-3 with the alchemical free-energy perturbation approach. We obtain a mean absolute deviation from experimental estimates of only 2–3 kJ/mol and a correlation coefficient (R(2))...
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| Publicado en: | J Comput Aided Mol Des |
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| Autores principales: | , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
Springer International Publishing
2018
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5889414/ https://ncbi.nlm.nih.gov/pubmed/29536221 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0110-5 |
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