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  1. Article ; Online: Transformer-based tool recommendation system in Galaxy

    Anup Kumar / Björn Grüning / Rolf Backofen

    BMC Bioinformatics, Vol 24, Iss 1, Pp 1-

    2023  Volume 16

    Abstract: Abstract Background Galaxy is a web-based open-source platform for scientific analyses. Researchers use thousands of high-quality tools and workflows for their respective analyses in Galaxy. Tool recommender system predicts a collection of tools that can ...

    Abstract Abstract Background Galaxy is a web-based open-source platform for scientific analyses. Researchers use thousands of high-quality tools and workflows for their respective analyses in Galaxy. Tool recommender system predicts a collection of tools that can be used to extend an analysis. In this work, a tool recommender system is developed by training a transformer on workflows available on Galaxy Europe and its performance is compared to other neural networks such as recurrent, convolutional and dense neural networks. Results The transformer neural network achieves two times faster convergence, has significantly lower model usage (model reconstruction and prediction) time and shows a better generalisation that goes beyond training workflows than the older tool recommender system created using RNN in Galaxy. In addition, the transformer also outperforms CNN and DNN on several key indicators. It achieves a faster convergence time, lower model usage time, and higher quality tool recommendations than CNN. Compared to DNN, it converges faster to a higher precision@k metric (approximately 0.98 by transformer compared to approximately 0.9 by DNN) and shows higher quality tool recommendations. Conclusion Our work shows a novel usage of transformers to recommend tools for extending scientific workflows. A more robust tool recommendation model, created using a transformer, having significantly lower usage time than RNN and CNN, higher precision@k than DNN, and higher quality tool recommendations than all three neural networks, will benefit researchers in creating scientifically significant workflows and exploratory data analysis in Galaxy. Additionally, the ability to train faster than all three neural networks imparts more scalability for training on larger datasets consisting of millions of tool sequences. Open-source scripts to create the recommendation model are available under MIT licence at https://github.com/anuprulez/galaxy_tool_recommendation_transformers
    Keywords Galaxy ; Tools ; Workflows ; Artificial intelligence ; Transformer ; Recommendation system ; Computer applications to medicine. Medical informatics ; R858-859.7 ; Biology (General) ; QH301-705.5
    Subject code 020
    Language English
    Publishing date 2023-11-01T00:00:00Z
    Publisher BMC
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: A constructivist-based proposal for bioinformatics teaching practices during lockdown.

    Cristóbal Gallardo-Alba / Björn Grüning / Beatriz Serrano-Solano

    PLoS Computational Biology, Vol 17, Iss 5, p e

    2021  Volume 1008922

    Abstract: The Coronavirus Disease 2019 (COVID-19) outbreaks have caused universities all across the globe to close their campuses and forced them to initiate online teaching. This article reviews the pedagogical foundations for developing effective distance ... ...

    Abstract The Coronavirus Disease 2019 (COVID-19) outbreaks have caused universities all across the globe to close their campuses and forced them to initiate online teaching. This article reviews the pedagogical foundations for developing effective distance education practices, starting from the assumption that promoting autonomous thinking is an essential element to guarantee full citizenship in a democracy and for moral decision-making in situations of rapid change, which has become a pressing need in the context of a pandemic. In addition, the main obstacles related to this new context are identified, and solutions are proposed according to the existing bibliography in learning sciences.
    Keywords Biology (General) ; QH301-705.5
    Language English
    Publishing date 2021-05-01T00:00:00Z
    Publisher Public Library of Science (PLoS)
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: Galaxy workflows for fragment-based virtual screening

    Simon Bray / Tim Dudgeon / Rachael Skyner / Rolf Backofen / Björn Grüning / Frank von Delft

    Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-

    a case study on the SARS-CoV-2 main protease

    2022  Volume 13

    Abstract: Abstract We present several workflows for protein-ligand docking and free energy calculation for use in the workflow management system Galaxy. The workflows are composed of several widely used open-source tools, including rDock and GROMACS, and can be ... ...

    Abstract Abstract We present several workflows for protein-ligand docking and free energy calculation for use in the workflow management system Galaxy. The workflows are composed of several widely used open-source tools, including rDock and GROMACS, and can be executed on public infrastructure using either Galaxy’s graphical interface or the command line. We demonstrate the utility of the workflows by running a high-throughput virtual screening of around 50000 compounds against the SARS-CoV-2 main protease, a system which has been the subject of intense study in the last year.
    Keywords Fragment screening ; Workflows ; SARS-CoV-2 ; Computational chemistry ; Information technology ; T58.5-58.64 ; Chemistry ; QD1-999
    Language English
    Publishing date 2022-04-01T00:00:00Z
    Publisher BMC
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Book ; Online: galaxyproject/SARS-CoV-2

    Anton Nekrutenko / Wolfgang Maier / Björn Grüning / Delphine Lariviere / Dave Clements / Dannon / Sergei Pond

    initial release

    2020  

    Abstract: Initial analysis of COVID-19 data using Galaxy, BioConda and public research ... ...

    Abstract Initial analysis of COVID-19 data using Galaxy, BioConda and public research infrastructures
    Keywords covid19
    Publishing date 2020-02-21
    Publishing country eu
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Book ; Online: galaxyproject/SARS-CoV-2

    Anton Nekrutenko / Björn Grüning / Wolfgang Maier / Delphine Lariviere / Dave Clements / Dannon / Sergei Pond

    biorxiv release

    2020  

    Abstract: Initial analysis of COVID-19 data using Galaxy, BioConda and public research ... ...

    Abstract Initial analysis of COVID-19 data using Galaxy, BioConda and public research infrastructures
    Keywords covid19
    Publishing date 2020-02-21
    Publishing country eu
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: Fast and accurate genome-wide predictions and structural modeling of protein–protein interactions using Galaxy

    Aysam Guerler / Dannon Baker / Marius van den Beek / Bjoern Gruening / Dave Bouvier / Nate Coraor / Stephen D. Shank / Jordan D. Zehr / Michael C. Schatz / Anton Nekrutenko

    BMC Bioinformatics, Vol 24, Iss 1, Pp 1-

    2023  Volume 13

    Abstract: Abstract Background Protein–protein interactions play a crucial role in almost all cellular processes. Identifying interacting proteins reveals insight into living organisms and yields novel drug targets for disease treatment. Here, we present a publicly ...

    Abstract Abstract Background Protein–protein interactions play a crucial role in almost all cellular processes. Identifying interacting proteins reveals insight into living organisms and yields novel drug targets for disease treatment. Here, we present a publicly available, automated pipeline to predict genome-wide protein–protein interactions and produce high-quality multimeric structural models. Results Application of our method to the Human and Yeast genomes yield protein–protein interaction networks similar in quality to common experimental methods. We identified and modeled Human proteins likely to interact with the papain-like protease of SARS-CoV2’s non-structural protein 3. We also produced models of SARS-CoV2’s spike protein (S) interacting with myelin-oligodendrocyte glycoprotein receptor and dipeptidyl peptidase-4. Conclusions The presented method is capable of confidently identifying interactions while providing high-quality multimeric structural models for experimental validation. The interactome modeling pipeline is available at usegalaxy.org and usegalaxy.eu.
    Keywords Protein–protein interactions ; Structural modeling ; Galaxy workflow ; Computer applications to medicine. Medical informatics ; R858-859.7 ; Biology (General) ; QH301-705.5
    Language English
    Publishing date 2023-06-01T00:00:00Z
    Publisher BMC
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Article ; Online: Integrative meta-omics in Galaxy and beyond

    Valerie C. Schiml / Francesco Delogu / Praveen Kumar / Benoit Kunath / Bérénice Batut / Subina Mehta / James E. Johnson / Björn Grüning / Phillip B. Pope / Pratik D. Jagtap / Timothy J. Griffin / Magnus Ø. Arntzen

    Environmental Microbiome, Vol 18, Iss 1, Pp 1-

    2023  Volume 13

    Abstract: Abstract Background ‘Omics methods have empowered scientists to tackle the complexity of microbial communities on a scale not attainable before. Individually, omics analyses can provide great insight; while combined as “meta-omics”, they enhance the ... ...

    Abstract Abstract Background ‘Omics methods have empowered scientists to tackle the complexity of microbial communities on a scale not attainable before. Individually, omics analyses can provide great insight; while combined as “meta-omics”, they enhance the understanding of which organisms occupy specific metabolic niches, how they interact, and how they utilize environmental nutrients. Here we present three integrative meta-omics workflows, developed in Galaxy, for enhanced analysis and integration of metagenomics, metatranscriptomics, and metaproteomics, combined with our newly developed web-application, ViMO (Visualizer for Meta-Omics) to analyse metabolisms in complex microbial communities. Results In this study, we applied the workflows on a highly efficient cellulose-degrading minimal consortium enriched from a biogas reactor to analyse the key roles of uncultured microorganisms in complex biomass degradation processes. Metagenomic analysis recovered metagenome-assembled genomes (MAGs) for several constituent populations including Hungateiclostridium thermocellum , Thermoclostridium stercorarium and multiple heterogenic strains affiliated to Coprothermobacter proteolyticus. The metagenomics workflow was developed as two modules, one standard, and one optimized for improving the MAG quality in complex samples by implementing a combination of single- and co-assembly, and dereplication after binning. The exploration of the active pathways within the recovered MAGs can be visualized in ViMO, which also provides an overview of the MAG taxonomy and quality (contamination and completeness), and information about carbohydrate-active enzymes (CAZymes), as well as KEGG annotations and pathways, with counts and abundances at both mRNA and protein level. To achieve this, the metatranscriptomic reads and metaproteomic mass-spectrometry spectra are mapped onto predicted genes from the metagenome to analyse the functional potential of MAGs, as well as the actual expressed proteins and functions of the microbiome, all visualized ...
    Keywords Integrated meta-omics ; Metagenomics ; Metatrascriptomics ; Metaproteomics ; Galaxy ; Bioinformatics ; Environmental sciences ; GE1-350 ; Microbiology ; QR1-502
    Language English
    Publishing date 2023-07-01T00:00:00Z
    Publisher BMC
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article ; Online: Galaxy-ML

    Qiang Gu / Anup Kumar / Simon Bray / Allison Creason / Alireza Khanteymoori / Vahid Jalili / Björn Grüning / Jeremy Goecks

    PLoS Computational Biology, Vol 17, Iss 6, p e

    An accessible, reproducible, and scalable machine learning toolkit for biomedicine.

    2021  Volume 1009014

    Abstract: Supervised machine learning is an essential but difficult to use approach in biomedical data analysis. The Galaxy-ML toolkit (https://galaxyproject.org/community/machine-learning/) makes supervised machine learning more accessible to biomedical ... ...

    Abstract Supervised machine learning is an essential but difficult to use approach in biomedical data analysis. The Galaxy-ML toolkit (https://galaxyproject.org/community/machine-learning/) makes supervised machine learning more accessible to biomedical scientists by enabling them to perform end-to-end reproducible machine learning analyses at large scale using only a web browser. Galaxy-ML extends Galaxy (https://galaxyproject.org), a biomedical computational workbench used by tens of thousands of scientists across the world, with a suite of tools for all aspects of supervised machine learning.
    Keywords Biology (General) ; QH301-705.5
    Language English
    Publishing date 2021-06-01T00:00:00Z
    Publisher Public Library of Science (PLoS)
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article ; Online: Ten simple rules for making a software tool workflow-ready.

    Paul Brack / Peter Crowther / Stian Soiland-Reyes / Stuart Owen / Douglas Lowe / Alan R Williams / Quentin Groom / Mathias Dillen / Frederik Coppens / Björn Grüning / Ignacio Eguinoa / Philip Ewels / Carole Goble

    PLoS Computational Biology, Vol 18, Iss 3, p e

    2022  Volume 1009823

    Keywords Biology (General) ; QH301-705.5
    Language English
    Publishing date 2022-03-01T00:00:00Z
    Publisher Public Library of Science (PLoS)
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article ; Online: Pluripotency factors determine gene expression repertoire at zygotic genome activation

    Meijiang Gao / Marina Veil / Marcus Rosenblatt / Aileen Julia Riesle / Anna Gebhard / Helge Hass / Lenka Buryanova / Lev Y. Yampolsky / Björn Grüning / Sergey V. Ulianov / Jens Timmer / Daria Onichtchouk

    Nature Communications, Vol 13, Iss 1, Pp 1-

    2022  Volume 19

    Abstract: Zygotic genome activation in zebrafish relies on pluripotency transcription factors Pou5f3 and Sox19b. Here the authors investigate how these factors interact in vivo by analyzing the changes in chromatin state and time-resolved transcription in Pou5f3 ... ...

    Abstract Zygotic genome activation in zebrafish relies on pluripotency transcription factors Pou5f3 and Sox19b. Here the authors investigate how these factors interact in vivo by analyzing the changes in chromatin state and time-resolved transcription in Pou5f3 and Sox19b single and double mutant embryos.
    Keywords Science ; Q
    Language English
    Publishing date 2022-02-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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