Pharmacophore modeling and molecular dynamics simulation to identify the critical chemical features against human sirtuin 2 inhibitors

Journal of Molecular Structure

Volumn 1011, Issue , 2012, Pages 66-75

  Sakkiah, Sugunadevi ^a   Baek, Ayoung ^a   Lee, Keun Woo ^a  

^a Gyeongsang National University   (South Korea)

Author keywords

Hypothesis; Molecular docking; Molecular dynamics; Sirtuin 2; Virtual screening

Indexed keywords

ACTIVE SITE; ACTIVE SITE RESIDUES; CHEMICAL DATABASE; CHEMICAL FEATURES; CONFIDENCE LEVELS; CORRELATION COEFFICIENT; ENRICHMENT FACTORS; GOOD CORRELATIONS; HIGH COSTS; HYDROGEN BOND ACCEPTORS; HYPOTHESIS; LIGAND COMPLEXES; MD SIMULATION; MOLECULAR DOCKING; MOLECULAR DYNAMICS SIMULATIONS; PHARMACOPHORE MODELING; PHARMACOPHORES; SIRTUIN; STATISTICAL PARAMETERS; STATISTICAL VALIDATION; TEST SETS; VIRTUAL SCREENING;

CHEMOTHERAPY; COMPLEXATION; HYDROGEN BONDS; MOLECULAR MODELING; SCAFFOLDS;

MOLECULAR DYNAMICS;

RUMEX;

EID: 84863119306     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.08.037     Document Type: Article

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