Binding affinity prediction for ligands and receptors forming tautomers and ionization species: Inhibition of mitogen-activated protein kinase-activated protein kinase 2 (MK2)

Journal of Medicinal Chemistry

Volumn 55, Issue 5, 2012, Pages 2035-2047

  Natesan, Senthil ^a   Subramaniam, Rajesh ^a   Bergeron, Charles ^a   Balaz, Stefan ^a  

^a ALBANY COLLEGE OF PHARMACY AND HEALTH SCIENCES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZOTHIOPHENE DERIVATIVE; MITOGEN ACTIVATED PROTEIN KINASE 1; PROTEIN SERINE THREONINE KINASE INHIBITOR; PYRIDINE DERIVATIVE;

ARTICLE; BINDING AFFINITY; CONTROLLED STUDY; ENZYME INHIBITION; IONIZATION; LIGAND BINDING; PREDICTION; SIMULATION; TAUTOMER; THERMODYNAMICS; VALIDATION PROCESS;

COMPUTER SIMULATION; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; INTRACELLULAR SIGNALING PEPTIDES AND PROTEINS; IONS; ISOMERISM; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN-SERINE-THREONINE KINASES; PYRIDINES; PYRROLES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; SOLUTIONS; THERMODYNAMICS; THIOPHENES; WATER;

EID: 84858011865     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm201217q     Document Type: Article

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