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PDBsum entry 5am3
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References listed in PDB file
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Key reference
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Title
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Successful generation of structural information for fragment-Based drug discovery.
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Authors
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L.Öster,
S.Tapani,
Y.Xue,
H.Käck.
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Ref.
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Drug Discov Today, 2015,
20,
1104-1111.
[DOI no: ]
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PubMed id
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Abstract
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Fragment-based drug discovery relies upon structural information for efficient
compound progression, yet it is often challenging to generate structures with
bound fragments. A summary of recent literature reveals that a wide repertoire
of experimental procedures is employed to generate ligand-bound crystal
structures successfully. We share in-house experience from setting up and
executing fragment crystallography in a project that resulted in 55 complex
structures. The ligands span five orders of magnitude in affinity and the
resulting structures are made available to be of use, for example, for
development of computational methods. Analysis of the results revealed that
ligand properties such as potency, ligand efficiency (LE) and, to some degree,
clogP influence the success of complex structure generation.
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