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PDBsum entry 1eb2
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Contents |
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* Residue conservation analysis
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References listed in PDB file
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Key reference
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Title
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Pro_select: combining structure-Based drug design and array-Based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor xa inhibitors.
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Authors
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J.W.Liebeschuetz,
S.D.Jones,
P.J.Morgan,
C.W.Murray,
A.D.Rimmer,
J.M.Roscoe,
B.Waszkowycz,
P.M.Welsh,
W.A.Wylie,
S.C.Young,
H.Martin,
J.Mahler,
L.Brady,
K.Wilkinson.
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Ref.
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J Med Chem, 2002,
45,
1221-1232.
[DOI no: ]
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PubMed id
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Abstract
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In silico screening of combinatorial libraries prior to synthesis promises to be
a valuable aid to lead discovery. PRO_SELECT, a tool for the virtual screening
of libraries for fit to a protein active site, has been used to find novel leads
against the serine protease factor Xa. A small seed template was built upon
using three iterations of library design, virtual screening, synthesis, and
biological testing. Highly potent molecules with selectivity for factor Xa over
other serine proteases were rapidly obtained.
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