spacer Crystal structure of MEK1 in complex with fragment 3
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, 3zlx, 3zls, 3zm4
spacer