The DINGO dataset: A comprehensive set of data for the SAMPL challenge

Janet Newman, Olan Dolezal, Vincent Fazio, Tom Caradoc-Davies, Thomas S Peat

Research output: Contribution to journalArticleResearchpeer-review

17 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)497-503
Number of pages7
JournalJournal of Computer-Aided Molecular Design
Volume26
Issue number5
DOIs
Publication statusPublished - May 2012
Externally publishedYes

Keywords

  • Fragment screening
  • Isothermal titration calorimetry
  • Modelling
  • Surface plasmon resonance
  • X-ray crystallography

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