The use of virtual screening and differential scanning fluorimetry for the rapid identification of fragments active against MEK1.
Bioorg Med Chem Lett
; 23(12): 3620-6, 2013 Jun 15.
Article
em En
| MEDLINE
| ID: mdl-23648182
ABSTRACT
We report the analysis of an in-house fragment screening campaign for the oncology target MEK1. The application of virtual screening (VS) as a primary fragment screening approach, followed by biophysical validation using differential screening fluorimetry (DSF), with resultant binding mode determination by X-ray crystallography (X-ray), is presented as the most time and cost-effective combination of in silico and in vitro methods to identify fragments. We demonstrate the effectiveness of the VS-DSF workflow for the early identification of fragments to both 'jump-start' the drug discovery project and to complement biochemical screening data.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
MAP Quinase Quinase 1
/
Inibidores Enzimáticos
/
Fluorometria
Tipo de estudo:
Diagnostic_studies
/
Screening_studies
Limite:
Humans
Idioma:
En
Ano de publicação:
2013
Tipo de documento:
Article