In this work Nanjie Deng at Temple University and collaborators at Temple, Scripps and CUNY Brooklyn College studied the inhibition propensities of a family of drug candidates towards the so-called flap site of HIV protease. This site is not yet targeted by existing antiviral drugs. Accessing it could offer additional opportunities to prevent the insurgence of resistant mutations.
Deng, Nan-jie; Forli, Stefano; He, Peng; Perryman, Alex; Wickstrom, Lauren; Vijayan, Suyambu Kesava Vijayan; Tiefenbrunn, Theresa; Stout, C.; Gallicchio, Emilio; Olson, Arthur; Levy, Ronald M. Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease. J. Phys. Chem B (2014). In press.
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