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## Details
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## Citation
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> Michie, K. A., Litfin, T., Beecroft, S. J., Collins, B., Czabotar, P., Downton, M., Doyle, M. T., Ghosal, D., Grinter, R., Knott, G. J., Samaha, G., Christiansen, J. H., & Gustafsson, O. J. R. (2025). Australian Structural Biology Deep-Learning Infrastructure Roadmap. Zenodo. [https://doi.org/10.5281/zenodo.15786982](https://doi.org/10.5281/zenodo.15786982)
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## Executive Summary from roadmap
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Enabled by advances in deep learning methods for protein structure prediction and de novo protein
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design, computational structural biology has rapidly emerged as a powerful technology driving innovation
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in both fundamental and translational science. The technology underpins breakthroughs in drug design,
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diagnostics, personalised medicine, and synthetic biology. However, effective use requires concentrated
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interdisciplinary expertise and access to modern graphics processing unit (GPU) hardware that few
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Australian researchers or industry can sustain.
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The Australian structural biology community has taken a collaborative approach to develop this
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infrastructure roadmap which describes the existing national landscape, identifies and prioritizes critical
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research bottlenecks, and proposes a national strategy to unlock the immense potential of computational
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structural biology for Australian researchers. This strategy is intended to evolve as the requirements of
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the community change. The roadmap outlines the challenges faced but also presents opportunities to
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maximize the value of this new technology. A robust, sovereign capability in computational structural
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biology and protein design will position Australian universities, research institutes, and industry at the
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forefront of global innovation.
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The community roadmap outlines 4 major deliverables including:
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- **D1. A dedicated community space** to foster collaboration and share best-practice
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recommendations for software deployments, benchmarking, validations and insights developed
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within the community.
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- **D2. Community training resources** to on-board diverse stakeholders within the context of
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computational structural biology and strengthen the national impact of community expertise.
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- **D3. National computational infrastructure** built on increased hardware investment and a
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user platform to facilitate efficient, high-throughput utilization of national computing resources
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and drive translational outcomes enabled by curated and validated computational structural
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biology technologies.
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- **D4. Alignment, integration and engagement with global best-practice efforts** for
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computational structural biology infrastructure and research.
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Achieving these outcomes will not only enable the community to add value across diverse research
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disciplines within Australia, but will drive innovation and enhance the national research and enterprise
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profile in medicine and biotechnology on the global stage.
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{% include image.html file="/activities/Computational Structural Biology Roadmap.png" caption="Roadmap Figure 3. Proposed infrastructure to support Australian structural biology computation: (D1) Australian Structural
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Biology community space. (D2) Tailored training program connects the proposed infrastructure to the
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BioCommons training program and includes community generated guidance material. (D3) Shared platform, or
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platforms, for computational structural biology. Protein sequences, or other relevant sequence data (e.g.
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nucleotide), as well as code, are inputs into the envisaged hypothetical shared platform for computational
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structural biology analyses, which provides both command-line interface (CLI) or graphical user interface
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(GUI)-based access to validated software tools and workflows. This system is underpinned by sufficient and
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appropriate computational infrastructure. (D4) Alignment to international best practice highlights the aim to align,
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adopt and collaborate with international peer infrastructures to deliver the proposed infrastructure. Arrows
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indicate the general flow of data. See Appendix 1 for a list of open source tools / workflows that may be
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included in D3. Globe image: Clker-Free-Vector-Images, CC0, via Wikimedia Commons." alt="Roadmap Figure 3" max-width="10" %}
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The infrastructure roadmap document describes the existing national landscape, identifies and prioritizes critical research bottlenecks, and proposes a national strategy to unlock the immense potential of computational structural biology for Australian researchers.
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### Completed
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- Review and updates based on feedback from co-authors and academic panel.
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- Review and updates based on feedback from community and BioCommons infrastructure partners.
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- Review and updates based on feedback from international experts.
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### In Progress
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- Addressing final review comments.
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### Future
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- Publication to Zenodo.
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### Contributors
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- Australian Structural Biology Computing Community

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