Enrichment factor analyses on G-protein coupled receptors with known crystal structure.
J Chem Inf Model
; 53(4): 739-43, 2013 Apr 22.
Article
em En
| MEDLINE
| ID: mdl-23484900
ABSTRACT
G-protein coupled receptors (GPCRs) are highly relevant drug targets. Four GPCRs with known crystal structure were analyzed with docking (AutoDock4) and postdocking (MM-PBSA) in order to evaluate the ability to recognize known antagonists from a larger database of molecular decoys and to predict correct binding modes. Moreover, implications on multitarget drug screening are put forward. The results suggest that these methods may be of interest to the growing field of GPCR structure-based virtual screening.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Análise Fatorial
/
Receptores Acoplados a Proteínas G
/
Bibliotecas de Moléculas Pequenas
/
Simulação de Acoplamento Molecular
Tipo de estudo:
Prognostic_studies
Limite:
Humans
Idioma:
En
Revista:
J Chem Inf Model
Assunto da revista:
INFORMATICA MEDICA
/
QUIMICA
Ano de publicação:
2013
Tipo de documento:
Article
País de afiliação:
Itália