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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Hauptverfasser: Gallicchio, Emilio, Deng, Nanjie, He, Peng, Wickstrom, Lauren, Perryman, Alexander L., Santiago, Daniel N., Forli, Stefano, Olson, Arthur J., Levy, Ronald M.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2014
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Article
Online Zugang: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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