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

William Rochira; Jon Agirre

doi:10.1002/pro.3955

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

William Rochira, Jon Agirre

Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Journal	Protein Science
Early online date	23 Sept 2020
DOIs	https://doi.org/10.1002/pro.3955
Publication status	Published - 19 Oct 2020

Bibliographical note

Access to Document

10.1002/pro.3955Licence: CC BY

pro.3955
© 2020 The Authors. Protein Science published by Wiley Periodicals LLC on behalf of The Protein Society
Final published version, 5.15 MBLicence: CC BY

Cite this

@article{561a86f9405f4aa99861fc8dbbd8a676,

title = "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.",

author = "William Rochira and Jon Agirre",

note = "{\textcopyright} 2020 The Authors. Protein Science published by Wiley Periodicals LLC on behalf of The Protein Society.",

year = "2020",

month = oct,

day = "19",

doi = "10.1002/pro.3955",

language = "English",

journal = "Protein Science",

issn = "0961-8368",

publisher = "Wiley-Blackwell",

}

TY - JOUR

T1 - Iris: Interactive all-in-one graphical validation of 3D protein model iterations

AU - Rochira, William

AU - Agirre, Jon

PY - 2020/10/19

Y1 - 2020/10/19

N2 - 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.

AB - 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.

U2 - 10.1002/pro.3955

DO - 10.1002/pro.3955

M3 - Article

C2 - 32964594

SN - 0961-8368

JO - Protein Science

JF - Protein Science

ER -