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Iris: Interactive all-in-one graphical validation of 3D protein model iterations.

William RochiraJon Agirre
Published in: Protein science : a publication of the Protein Society (2020)
Iris validation is a Python package created to represent comprehensive per-residue validation metrics for entire protein chains in a compact, readable and interactive view. These metrics can either be calculated by Iris, or by a third-party program such as MolProbity. We show that those parts of a protein model requiring attention may generate ripples across the metrics on the diagram, immediately catching the modeler's attention. Iris can run as a standalone tool, or be plugged into existing structural biology software to display per-chain model quality at a glance, with a particular emphasis on evaluating incremental changes resulting from the iterative nature of model building and refinement. Finally, the integration of Iris into the CCP4i2 graphical user interface is provided as a showcase of its pluggable design.
Keyphrases
  • amino acid
  • working memory
  • protein protein
  • quality improvement
  • magnetic resonance imaging
  • small molecule
  • computed tomography
  • binding protein
  • image quality
  • data analysis