Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10591735 | Bioorganic & Medicinal Chemistry Letters | 2013 | 7 Pages |
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.
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Authors
Kwame Amaning, Maryse Lowinski, Francois Vallee, Valerie Steier, Christophe Marcireau, Antonio Ugolini, Cecile Delorme, Frédéric Foucalt, Gary McCort, Nathalie Derimay, Cyrielle Andouche, Stephanie Vougier, Sylvie Llopart, Nis Halland, Alexey Rak,