Flexible protein-ligand docking using the Fleksy protocol.
J Comput Chem
; 33(12): 1215-7, 2012 May 05.
Article
en En
| MEDLINE
| ID: mdl-22371008
Considering protein plasticity is important in accurately predicting the three-dimensional geometry of protein-ligand complexes. Here, we present the first public release of our flexible docking tool Fleksy, which is able to consider both ligand and protein flexibility in the docking process. We describe the workflow and different features of the software and present its performance on two cross-docking benchmark datasets.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Programas Informáticos
/
Proteínas
/
Simulación del Acoplamiento Molecular
/
Ligandos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Comput Chem
Asunto de la revista:
QUIMICA
Año:
2012
Tipo del documento:
Article
País de afiliación:
Países Bajos
Pais de publicación:
Estados Unidos