Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times

Journal of Medicinal Chemistry

Volumn 59, Issue 15, 2016, Pages 7167-7176

  Mollica, Luca ^a   Theret, Isabelle ^b   Antoine, Mathias ^b   Perron Sierra, Françoise ^b   Charton, Yves ^b   Fourquez, Jean Marie ^b   Wierzbicki, Michel ^b   Boutin, Jean A ^b   Ferry, Gilles ^b   Decherchi, Sergio ^a,c   Bottegoni, Giovanni ^a,c   Ducrot, Pierre ^b   Cavalli, Andrea ^a,d  

^a ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^b INSTITUT DE RECHERCHES SERVIER   (France)

^c BiKi Technologies Srl   (Italy)

^d UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

3 [6 [(3,5 DIISOPROPOXYBENZOYL)AMINO] 3 PYRIDYL]PROP 2 ENOIC ACID; 6 [(1A METHYL 6,6A DIHYDRO 1H CYCLOPROPA[A]INDENE 1 CARBONYL)AMINO]PYRIDINE 3 CARBOXYLIC ACID; 6 [(6A METHYL 1A,6 DIHYDRO 1H CYCLOPROPA[A]INDENE 1 CARBONYL)AMINO]PYRIDINE 3 CARBOXYLIC ACID; ANTIDIABETIC AGENT; ENZYME ACTIVATOR; GKA 50; GLUCOKINASE; LIGAND; UNCLASSIFIED DRUG; ISOENZYME;

ARTICLE; BINDING KINETICS; CHEMICAL ANALYSIS; CONTROLLED STUDY; DRUG IDENTIFICATION; HUMAN; KINETIC PARAMETERS; MEAN RESIDENCE TIME; MOLECULAR DYNAMICS; NON INSULIN DEPENDENT DIABETES MELLITUS; PHYSICAL CHEMISTRY; PROTEIN BINDING; PROTEIN EXPRESSION; X RAY CRYSTALLOGRAPHY; ANTAGONISTS AND INHIBITORS; CHEMICAL STRUCTURE; CHEMISTRY; DIABETES MELLITUS, TYPE 2; KINETICS; METABOLISM; MOLECULAR MODEL; STRUCTURE ACTIVITY RELATION; TIME FACTOR;

CRYSTALLOGRAPHY, X-RAY; DIABETES MELLITUS, TYPE 2; GLUCOKINASE; HUMANS; ISOENZYMES; KINETICS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; STRUCTURE-ACTIVITY RELATIONSHIP; TIME FACTORS;

EID: 84982179582     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/acs.jmedchem.6b00632     Document Type: Article

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