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PDBsum entry 3zlx
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References listed in PDB file
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Key reference
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Title
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The use of virtual screening and differential scanning fluorimetry for the rapid identification of fragments active against mek1.
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Authors
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K.Amaning,
M.Lowinski,
F.Vallee,
V.Steier,
C.Marcireau,
A.Ugolini,
C.Delorme,
F.Foucalt,
G.Mccort,
N.Derimay,
C.Andouche,
S.Vougier,
S.Llopart,
N.Halland,
A.Rak.
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Ref.
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Bioorg Med Chem Lett, 2013,
23,
3620-3626.
[DOI no: ]
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PubMed id
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Abstract
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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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