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PDBsum entry 4abh
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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 dingo dataset: a comprehensive set of data for the sampl challenge.
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Authors
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J.Newman,
O.Dolezal,
V.Fazio,
T.Caradoc-Davies,
T.S.Peat.
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Ref.
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J Comput Aided Mol Des, 2012,
26,
497-503.
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PubMed id
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Abstract
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Part of the latest SAMPL challenge was to predict how a small fragment library
of 500 commercially available compounds would bind to a protein target. In order
to assess the modellers' work, a reasonably comprehensive set of data was
collected using a number of techniques. These included surface plasmon
resonance, isothermal titration calorimetry, protein crystallization and protein
crystallography. Using these techniques we could determine the kinetics of
fragment binding, the energy of binding, how this affects the ability of the
target to crystallize, and when the fragment did bind, the pose or orientation
of binding. Both the final data set and all of the raw images have been made
available to the community for scrutiny and further work. This overview sets out
to give the parameters of the experiments done and what might be done
differently for future studies.
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Secondary reference #1
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Title
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Practical aspects of the sampl challenge: providing an extensive experimental data set for the modeling community.
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Authors
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J.Newman,
V.J.Fazio,
T.T.Caradoc-Davies,
K.Branson,
T.S.Peat.
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Ref.
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J Biomol Screen, 2009,
14,
1245-1250.
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PubMed id
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