Comparative evaluation of eight docking tools for docking and virtual screening accuracy.
Proteins
; 57(2): 225-42, 2004 Nov 01.
Article
en En
| MEDLINE
| ID: mdl-15340911
ABSTRACT
Eight docking programs (DOCK, FLEXX, FRED, GLIDE, GOLD, SLIDE, SURFLEX, and QXP) that can be used for either single-ligand docking or database screening have been compared for their propensity to recover the X-ray pose of 100 small-molecular-weight ligands, and for their capacity to discriminate known inhibitors of an enzyme (thymidine kinase) from randomly chosen "drug-like" molecules. Interestingly, both properties are found to be correlated, since the tools showing the best docking accuracy (GLIDE, GOLD, and SURFLEX) are also the most successful in ranking known inhibitors in a virtual screening experiment. Moreover, the current study pinpoints some physicochemical descriptors of either the ligand or its cognate protein-binding site that generally lead to docking/scoring inaccuracies.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Gráficos por Computador
/
Programas Informáticos
Tipo de estudio:
Diagnostic_studies
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Evaluation_studies
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Prognostic_studies
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Screening_studies
Idioma:
En
Revista:
Proteins
Asunto de la revista:
BIOQUIMICA
Año:
2004
Tipo del documento:
Article
País de afiliación:
Francia