Rochira, William and Agirre, Jon orcid.org/0000-0002-1086-0253 (2020) Iris: Interactive all-in-one graphical validation of 3D protein model iterations. Protein Science. ISSN 1469-896X
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 The Authors. Protein Science published by Wiley Periodicals LLC on behalf of The Protein Society. |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 12 Nov 2020 10:40 |
Last Modified: | 28 Oct 2024 01:02 |
Published Version: | https://doi.org/10.1002/pro.3955 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1002/pro.3955 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:167937 |