Comparison of automated docking programs as virtual screening tools.
J Med Chem
; 48(4): 962-76, 2005 Feb 24.
Article
en En
| MEDLINE
| ID: mdl-15715466
ABSTRACT
The performance of several commercially available docking programs is compared in the context of virtual screening. Five different protein targets are used, each with several known ligands. The simulated screening deck comprised 1000 molecules from a cleansed version of the MDL drug data report and 49 known ligands. For many of the known ligands, crystal structures of the relevant protein-ligand complexes were available. We attempted to run experiments with each docking method that were as similar as possible. For a given docking method, hit rates were improved versus what would be expected for random selection for most protein targets. However, the ability to prioritize known ligands on the basis of docking poses that resemble known crystal structures is both method- and target-dependent.
Buscar en Google
Bases de datos:
MEDLINE
Asunto principal:
Programas Informáticos
/
Proteínas
/
Relación Estructura-Actividad Cuantitativa
Tipo de estudio:
Diagnostic_studies
/
Screening_studies
Límite:
Humans
Idioma:
En
Revista:
J Med Chem
Asunto de la revista:
QUIMICA
Año:
2005
Tipo del documento:
Article
País de afiliación:
Estados Unidos