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Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors
Monte Carlo free energy perturbation (MC/FEP) calculations have been applied to compute the relative binding affinities of 17 congeneric pyridazo-pyrimidinone inhibitors of the protein p38α MAP kinase. Overall correlation with experiment was found to be modest when the complexes were hydrated using...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3029023/ https://ncbi.nlm.nih.gov/pubmed/21278915 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100504h |
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