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Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge
As part of the SAMPL4 blind challenge, filtered AutoDock Vina ligand docking predictions and large scale binding energy distribution analysis method binding free energy calculations have been applied to the virtual screening of a focused library of candidate binders to the LEDGF site of the HIV inte...
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| Autores principales: | , , , , , , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2014
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4137862/ https://ncbi.nlm.nih.gov/pubmed/24504704 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-014-9711-9 |
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