Combining Quantum Mechanical Ligand Conformation Analysis and Protein Modeling to Elucidate GPCR-Ligand Binding Modes

ChemMedChem

Volumn 8, Issue 1, 2013, Pages 49-53

  Schultes, Sabine ^a,b   Engelhardt, Harald ^a,b   Roumen, Luc ^b   Zuiderveld, Obbe P ^b   Haaksma, Eric E J ^a,b   deEsch, Iwan J P ^b   Leurs, Rob ^b   deGraaf, Chris ^b  

^a BOEHRINGER INGELHEIM RCV GMBH AND CO KG   (Austria)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

Basicity; Conformation analysis; Histamine H4 receptors; Quantum mechanics; Structure activity relationships

Indexed keywords

2 AMINOPYRIMIDINE; G PROTEIN COUPLED RECEPTOR; HISTAMINE H4 RECEPTOR; LIGAND; PYRIMIDINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CHEMICAL STRUCTURE; CONFORMATION; LIGAND BINDING; PRIORITY JOURNAL; QUANTUM MECHANICS; STRUCTURE ACTIVITY RELATION;

HEK293 CELLS; HUMANS; LIGANDS; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; PYRIMIDINES; RECEPTORS, G-PROTEIN-COUPLED; RECEPTORS, HISTAMINE;

EID: 84871662107     PISSN: 18607179     EISSN: 18607187     Source Type: Journal    
DOI: 10.1002/cmdc.201200412     Document Type: Article

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