Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease

[Image: see text] Molecular docking is a powerful tool used in drug discovery and structural biology for predicting the structures of ligand–receptor complexes. However, the accuracy of docking calculations can be limited by factors such as the neglect of protein reorganization in the scoring functi...

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Publicado en:J Phys Chem B
Main Authors: Deng, Nanjie, Forli, Stefano, He, Peng, Perryman, Alex, Wickstrom, Lauren, Vijayan, R. S. K., Tiefenbrunn, Theresa, Stout, David, Gallicchio, Emilio, Olson, Arthur J., Levy, Ronald M.
Formato: Artigo
Idioma:Inglês
Publicado: American Chemical Society 2014
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC4306491/
https://ncbi.nlm.nih.gov/pubmed/25189630
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp506376z
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