Accounting for target flexibility and water molecules by docking to ensembles of target structures: The HCV NS5B palm site i inhibitors case study

Journal of Chemical Information and Modeling

Volumn 54, Issue 2, 2014, Pages 481-497

  Barreca, Maria Letizia ^a   Iraci, Nunzio ^a   Manfroni, Giuseppe ^a   Gaetani, Rosy ^a   Guercini, Chiara ^a   Sabatini, Stefano ^a   Tabarrini, Oriana ^a   Cecchetti, Violetta ^a  

^a UNIVERSITY OF PERUGIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; DIGITAL LIBRARIES; LIGANDS; PROTEINS;

COMPUTATIONAL APPROACH; EXPLICIT WATER MOLECULES; INACTIVE COMPOUNDS; PHARMACEUTICAL COMPANY; PROTEIN CONFORMATION; PROTEIN FLEXIBILITY; PROTEIN STRUCTURES; SMALL MOLECULE INHIBITOR;

MOLECULES;

ANTIVIRUS AGENT; NS 5 PROTEIN, HEPATITIS C VIRUS; NS-5 PROTEIN, HEPATITIS C VIRUS; VIRUS PROTEIN; WATER;

ARTICLE; BINDING SITE; CHEMISTRY; DRUG ANTAGONISM; HEPATITIS C VIRUS; METABOLISM; MOLECULAR DOCKING; PROTEIN CONFORMATION;

ALLOSTERIC SITE; ANTIVIRAL AGENTS; HEPACIVIRUS; MOLECULAR DOCKING SIMULATION; PROTEIN CONFORMATION; VIRAL NONSTRUCTURAL PROTEINS; WATER;

EID: 84894655316     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400367m     Document Type: Article

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