The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors.
Phys Chem Chem Phys
; 22(17): 9656-9663, 2020 May 06.
Article
em En
| MEDLINE
| ID: mdl-32328599
ABSTRACT
The success of a structure-based drug is highly dependent on a known binding pose of the protein-ligand system. However, this is not always available. In this study, we set out to explore the applicability of the popular and easy-to-use MD-based MM/GBSA method to determine the binding poses of known FGFR inhibitors. It was found that MM/GBSA combined with 100 ns of MD simulation significantly improved the success rate of docking methods from 30-40% to 70%. This work demonstrates a way that the MM/GBSA method can be more accurate than it is in ligand ranking, filling a gap in structure-based drug discovery when the binding pose is unknown.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Receptores de Fatores de Crescimento de Fibroblastos
/
Descoberta de Drogas
/
Simulação de Dinâmica Molecular
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Phys Chem Chem Phys
Ano de publicação:
2020
Tipo de documento:
Article