QM-polarized ligand docking accurately predicts the trend in binding affinity of a series of arylmethylene quinuclidine-like derivatives at the α4ß2 and α3ß4 nicotinic acetylcholine receptors (nAChRs).
Bioorg Med Chem Lett
; 23(17): 4842-7, 2013 Sep 01.
Article
em En
| MEDLINE
| ID: mdl-23886687
Palavras-chave
ACHBP; Ach; Agonism; Arylmethylene quinuclidine-like derivatives; Binding; CNS; EF; Homology modeling; MEC; NIC; Nicotinic acetylcholine receptor; Pdb; QM; QM-polarized docking; QPLD; ROC; SP; XP; acetylcholine; acetylcholine-binding protein; central nervous system; enrichment factor; extra precision; minimum-effective concentration; nAChR; nicotine; nicotinic acetylcholine receptor; protein databank; quantum mechanics polarized ligand docking; quantum-mechanics; receiver operating characteristic curve; rmsd; root-mean-squared-deviation; standard precision
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Quinuclidinas
/
Receptores Nicotínicos
/
Agonistas Nicotínicos
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Limite:
Humans
Idioma:
En
Revista:
Bioorg Med Chem Lett
Assunto da revista:
BIOQUIMICA
/
QUIMICA
Ano de publicação:
2013
Tipo de documento:
Article
País de afiliação:
Estados Unidos
País de publicação:
Reino Unido