spacer Crystal structure of MEK1 in complex with fragment 18
Primary citation
Title The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Authors Amaning, K.search; Lowinski, M.search; Vallee, F.search; Steier, V.search; Marcireau, C.search; Ugolini, A.search; Delorme, C.search; Foucalt, F.search; Mccort, G.search; Derimay, N.search; Andouche, C.search; Vougier, S.search; Llopart, S.search; Halland, N.search; Rak, A.search
Journal BIOORG.MED.CHEM.LETT.search vol:23, pag:3620 (2013), Identifiers: PubMed ID (23648182)search DOI (10.1016/j.bmcl.2013.04.003)
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.
MeSH terms
Other entries described in this publication 3zly, 3zls, 3zm4, 3zlw
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