Combining 3-D quantitative structure-activity relationship with ligand based and structure based alignment procedures for in silico screening of new hepatitis c virus NS5B polymerase inhibitors

Journal of Chemical Information and Modeling

Volumn 50, Issue 4, 2010, Pages 662-676

  Musmuca, Ira ^a   Caroli, Antonia ^a   Mai, Antonello ^a   Kaushik Basu, Neerja ^b   Arora, Payal ^b   Ragno, Rino ^a  

^a SAPIENZA UNIVERSITY OF ROME   (Italy)

^b RUTGERS NEW JERSEY MEDICAL SCHOOL   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALIGNMENT; BINDING ENERGY; CONFORMATIONS; ENZYME INHIBITION; FUNCTIONAL POLYMERS; LIGANDS; MOLECULAR GRAPHICS; RNA; STRUCTURES (BUILT OBJECTS); VIRUSES;

ALLOSTERIC INHIBITION; BINDING CONFORMATIONS; COMPUTATIONAL PROCEDURES; ERROR OF PREDICTIONS; HEPATITIS C VIRUS NS5B POLYMERASE; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; RNA-DEPENDENT RNA POLYMERASE;

COMPUTATIONAL CHEMISTRY;

ENZYME INHIBITOR; LIGAND; NS 5 PROTEIN, HEPATITIS C VIRUS; NS-5 PROTEIN, HEPATITIS C VIRUS; VIRUS PROTEIN;

ARTICLE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER INTERFACE; DRUG ANTAGONISM; DRUG EFFECT; DRUG SCREENING; ENZYMOLOGY; HEPATITIS C VIRUS; IC 50; METABOLISM; METHODOLOGY; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REPRODUCIBILITY;

COMPUTATIONAL BIOLOGY; DRUG EVALUATION, PRECLINICAL; ENZYME INHIBITORS; HEPACIVIRUS; INHIBITORY CONCENTRATION 50; LIGANDS; MODELS, MOLECULAR; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS; USER-COMPUTER INTERFACE; VIRAL NONSTRUCTURAL PROTEINS;

EID: 77951993951     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9004749     Document Type: Article

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