Distinguishing binders from false positives by free energy calculations: Fragment screening against the flap site of HIV protease

Journal of Physical Chemistry B

Volumn 119, Issue 3, 2015, Pages 976-988

  Deng, Nanjie ^a,b   Forli, Stefano ^c   He, Peng ^a,b   Perryman, Alex ^c   Wickstrom, Lauren ^d   Vijayan, R S K ^a,b   Tiefenbrunn, Theresa ^c   Stout, David ^c   Gallicchio, Emilio ^e   Olson, Arthur J ^c   Levy, Ronald M ^a,b  

^a TEMPLE UNIVERSITY   (United States)

^b Temple University   (United States)

^c SCRIPPS RESEARCH INSTITUTE   (United States)

^d CITY UNIVERSITY OF NEW YORK   (United States)

^e CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDERS; BINDING ENERGY; COMPLEXATION; LIGANDS; PROTEINS;

ALLOSTERIC INHIBITOR; BINDING ENERGY ANALYSIS; BINDING FREE ENERGY; DOCKING CALCULATIONS; FALSE POSITIVE RATES; FREE-ENERGY CALCULATIONS; LIGAND-RECEPTOR COMPLEX; PROTEIN-LIGAND COMPLEXES;

FREE ENERGY;

HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; LIGAND; P16 PROTEASE, HUMAN IMMUNODEFICIENCY VIRUS 1; PROTEIN BINDING;

BINDING SITE; CHEMISTRY; DRUG SCREENING; METABOLISM; MOLECULAR DOCKING; PROTEIN CONFORMATION; THERMODYNAMICS;

BINDING SITES; DRUG EVALUATION, PRECLINICAL; HIV PROTEASE; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 84921530918     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp506376z     Document Type: Article

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