Structure-based virtual screening of MT2 melatonin receptor: Influence of template choice and structural refinement

Journal of Chemical Information and Modeling

Volumn 53, Issue 4, 2013, Pages 821-835

  Pala, Daniele ^a   Beuming, Thijs ^b   Sherman, Woody ^b   Lodola, Alessio ^a   Rivara, Silvia ^a   Mor, Marco ^a  

^a UNIVERSITY OF PARMA   (Italy)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; HORMONES;

DISCRIMINATING ABILITIES; ENRICHMENT FACTORS; MELATONIN RECEPTORS; PHARMACOPHORE MODELS; PRIORI INFORMATION; SCREENING EFFECTIVENESS; STRUCTURAL REFINEMENT; STRUCTURAL TEMPLATES;

LIGANDS;

LIGAND; MELATONIN 2 RECEPTOR;

ALGORITHM; ARTICLE; BINDING SITE; CHEMISTRY; COMPUTER INTERFACE; CONFORMATION; DRUG DATABASE; DRUG POTENTIATION; HIGH THROUGHPUT SCREENING; HUMAN; MOLECULAR DOCKING; MOLECULAR LIBRARY; PROTEIN BINDING; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURAL HOMOLOGY;

ALGORITHMS; BINDING SITES; DATABASES, PHARMACEUTICAL; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; LIGANDS; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTOR, MELATONIN, MT2; SMALL MOLECULE LIBRARIES; STRUCTURAL HOMOLOGY, PROTEIN; USER-COMPUTER INTERFACE;

EID: 84876530471     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4000147     Document Type: Article

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