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PDBsum entry 6pg2
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Oxidoreductase/inhibitor
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PDB id
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6pg2
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References listed in PDB file
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Key reference
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Title
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Rapid elaboration of fragments into leads by X-Ray crystallographic screening of parallel chemical libraries (refilX).
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Authors
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M.R.Bentley,
O.V.Ilyichova,
G.Wang,
M.L.Williams,
G.Sharma,
W.S.Alwan,
R.L.Whitehouse,
B.Mohanty,
P.J.Scammells,
B.Heras,
J.L.Martin,
M.Totsika,
B.Capuano,
B.C.Doak,
M.J.Scanlon.
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Ref.
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J Med Chem, 2020,
63,
6863-6875.
[DOI no: ]
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PubMed id
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Note: In the PDB file this reference is
annotated as "TO BE PUBLISHED". The citation details given above have
been manually determined.
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Abstract
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A bottleneck in fragment-based lead development is the lack of systematic
approaches to elaborate the initial fragment hits, which usually bind with low
affinity to their target. Herein, we describe an analysis using X-ray
crystallography of a diverse library of compounds prepared using microscale
parallel synthesis. This approach yielded an 8-fold increase in affinity and
detailed structural information for the resulting complex, providing an
efficient and broadly applicable approach to early fragment development.
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