Biased retrieval of chemical series in receptor-based virtual screening.
J Comput Aided Mol Des
; 24(12): 1053-62, 2010 Dec.
Article
en En
| MEDLINE
| ID: mdl-21053053
ABSTRACT
Using the kinases in the DUD dataset and an in-house HTS dataset from PI3K-γ, receptor-based virtual screening experiments were performed using Glide SP docking. While significant enrichments were observed for eight of the nine targets in the set, more detailed analyses highlighted that much of the early enrichment (10-80%) is the result of retrieval of a single cluster of active compounds. This biased retrieval was not necessarily due to early enrichment of the cluster containing the co-crystallized ligand. Virtual screening validation studies could thus benefit from including cluster-based analyses to assess enrichment of diverse chemotypes.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Simulación por Computador
/
Diseño de Fármacos
/
Fosfatidilinositol 3-Quinasas
/
Inhibidores de las Quinasa Fosfoinosítidos-3
Tipo de estudio:
Diagnostic_studies
/
Screening_studies
Idioma:
En
Revista:
J Comput Aided Mol Des
Asunto de la revista:
BIOLOGIA MOLECULAR
/
ENGENHARIA BIOMEDICA
Año:
2010
Tipo del documento:
Article
País de afiliación:
Estados Unidos