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

ABSTRACT: 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.

SUBMITTER: Rochira W

PROVIDER: S-EPMC7737763 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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

Rochira William W Agirre Jon J

Protein science : a publication of the Protein Society 20201019 1

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 st ...[more]

PMID: 32964594

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