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Bioorg Med Chem Lett. 2013 Jun 15;23(12):3620-6. doi: 10.1016/j.bmcl.2013.04.003. Epub 2013 Apr 10.

The use of virtual screening and differential scanning fluorimetry for the rapid identification of fragments active against MEK1.

Author information

1
Sanofi, Structure Design and Informatics,13 Quai Guesde, B.P.14, F-94408 Vitry-Sur-Seine, France. kwame.amaning@sanofi.com

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.

PMID:
23648182
DOI:
10.1016/j.bmcl.2013.04.003
[Indexed for MEDLINE]

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