From af81c1a8eee9601fc595b636e052099a41c98493 Mon Sep 17 00:00:00 2001 From: paulzierep Date: Tue, 13 Feb 2024 09:21:40 +0100 Subject: [PATCH 1/3] init --- .../data-library.yaml | 23 + .../faqs/index.md | 3 + .../tutorial.bib | 42 ++ .../tutorial.md | 571 ++++++++++++++++++ .../workflows/index.md | 3 + .../workflows/main_workflow.ga | 1 + 6 files changed, 643 insertions(+) create mode 100644 topics/genome-annotation/tutorials/secondary-metabolite-discovery/data-library.yaml create mode 100644 topics/genome-annotation/tutorials/secondary-metabolite-discovery/faqs/index.md create mode 100644 topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.bib create mode 100644 topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md create mode 100644 topics/genome-annotation/tutorials/secondary-metabolite-discovery/workflows/index.md create mode 100644 topics/genome-annotation/tutorials/secondary-metabolite-discovery/workflows/main_workflow.ga diff --git a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/data-library.yaml b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/data-library.yaml new file mode 100644 index 00000000000000..c6d83fb4973bbc --- /dev/null +++ b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/data-library.yaml @@ -0,0 +1,23 @@ +--- +destination: + type: library + name: GTN - Material + description: Galaxy Training Network Material + synopsis: Galaxy Training Network Material. See https://training.galaxyproject.org +items: +- name: The new topic + description: Summary + items: + - name: Secondary metabolite discovery + items: + - name: 'DOI: 10.5281/zenodo.10652998' + description: latest + items: + - url: https://zenodo.org/api/records/10652998/files/MIBiG_compounds_3.0.sdf/content + src: url + ext: auto + info: https://zenodo.org/records/10652998 + - url: https://zenodo.org/api/records/10652998/files/gbk2features.ipynb/content + src: url + ext: auto + info: https://zenodo.org/records/10652998 diff --git a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/faqs/index.md b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/faqs/index.md new file mode 100644 index 00000000000000..9ce3fe4fce824b --- /dev/null +++ b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/faqs/index.md @@ -0,0 +1,3 @@ +--- +layout: faq-page +--- diff --git a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.bib b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.bib new file mode 100644 index 00000000000000..9206b0b6e4cae4 --- /dev/null +++ b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.bib @@ -0,0 +1,42 @@ + +# This is the bibliography file for your tutorial. +# +# To add bibliography (bibtex) entries here, follow these steps: +# 1) Find the DOI for the article you want to cite +# 2) Go to https://doi2bib.org and fill in the DOI +# 3) Copy the resulting bibtex entry into this file +# +# To cite the example below, in your tutorial.md file +# use {% cite Batut2018 %} +# +# If you want to cite an online resourse (website etc) +# you can use the 'online' format (see below) +# +# You can remove the examples below + +@article{Batut2018, + doi = {10.1016/j.cels.2018.05.012}, + url = {https://doi.org/10.1016/j.cels.2018.05.012}, + year = {2018}, + month = jun, + publisher = {Elsevier {BV}}, + volume = {6}, + number = {6}, + pages = {752--758.e1}, + author = {B{\'{e}}r{\'{e}}nice Batut and Saskia Hiltemann and Andrea Bagnacani and Dannon Baker and Vivek Bhardwaj and + Clemens Blank and Anthony Bretaudeau and Loraine Brillet-Gu{\'{e}}guen and Martin {\v{C}}ech and John Chilton + and Dave Clements and Olivia Doppelt-Azeroual and Anika Erxleben and Mallory Ann Freeberg and Simon Gladman and + Youri Hoogstrate and Hans-Rudolf Hotz and Torsten Houwaart and Pratik Jagtap and Delphine Larivi{\`{e}}re and + Gildas Le Corguill{\'{e}} and Thomas Manke and Fabien Mareuil and Fidel Ram{\'{i}}rez and Devon Ryan and + Florian Christoph Sigloch and Nicola Soranzo and Joachim Wolff and Pavankumar Videm and Markus Wolfien and + Aisanjiang Wubuli and Dilmurat Yusuf and James Taylor and Rolf Backofen and Anton Nekrutenko and Bj\"{o}rn Gr\"{u}ning}, + title = {Community-Driven Data Analysis Training for Biology}, + journal = {Cell Systems} +} + +@online{gtn-website, + author = {GTN community}, + title = {GTN Training Materials: Collection of tutorials developed and maintained by the worldwide Galaxy community}, + url = {https://training.galaxyproject.org}, + urldate = {2021-03-24} +} diff --git a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md new file mode 100644 index 00000000000000..f510a13561a54f --- /dev/null +++ b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md @@ -0,0 +1,571 @@ +--- +layout: tutorial_hands_on + +title: Secondary metabolite discovery +zenodo_link: https://zenodo.org/records/10652998 +questions: +- Which biological questions are addressed by the tutorial? +- Which bioinformatics techniques are important to know for this type of data? +objectives: +- The learning objectives are the goals of the tutorial +- They will be informed by your audience and will communicate to them and to yourself + what you should focus on during the course +- They are single sentences describing what a learner should be able to do once they + have completed the tutorial +- You can use Bloom's Taxonomy to write effective learning objectives +time_estimation: 3H +key_points: +- The take-home messages +- They will appear at the end of the tutorial +contributors: +- contributor1 +- contributor2 + +--- + + + +General introduction about the topic and then an introduction of the +tutorial (the questions and the objectives). It is nice also to have a +scheme to sum up the pipeline used during the tutorial. The idea is to +give to trainees insight into the content of the tutorial and the (theoretical +and technical) key concepts they will learn. + +You may want to cite some publications; this can be done by adding citations to the +bibliography file (`tutorial.bib` file next to your `tutorial.md` file). These citations +must be in bibtex format. If you have the DOI for the paper you wish to cite, you can +get the corresponding bibtex entry using [doi2bib.org](https://doi2bib.org). + +With the example you will find in the `tutorial.bib` file, you can add a citation to +this article here in your tutorial like this: +{% raw %} `{% cite Batut2018 %}`{% endraw %}. +This will be rendered like this: {% cite Batut2018 %}, and links to a +[bibliography section](#bibliography) which will automatically be created at the end of the +tutorial. + + + +**Please follow our +[tutorial to learn how to fill the Markdown]({{ site.baseurl }}/topics/contributing/tutorials/create-new-tutorial-content/tutorial.html)** + +> +> +> In this tutorial, we will cover: +> +> 1. TOC +> {:toc} +> +{: .agenda} + +# Title for your first section + +Give some background about what the trainees will be doing in the section. +Remember that many people reading your materials will likely be novices, +so make sure to explain all the relevant concepts. + +## Title for a subsection +Section and subsection titles will be displayed in the tutorial index on the left side of +the page, so try to make them informative and concise! + +# Hands-on Sections +Below are a series of hand-on boxes, one for each tool in your workflow file. +Often you may wish to combine several boxes into one or make other adjustments such +as breaking the tutorial into sections, we encourage you to make such changes as you +see fit, this is just a starting point :) + +Anywhere you find the word "***TODO***", there is something that needs to be changed +depending on the specifics of your tutorial. + +have fun! + +## Get data + +> Data Upload +> +> 1. Create a new history for this tutorial +> 2. Import the files from [Zenodo]({{ page.zenodo_link }}) or from +> the shared data library (`GTN - Material` -> `{{ page.topic_name }}` +> -> `{{ page.title }}`): +> +> ``` +> https://zenodo.org/api/records/10652998/files/MIBiG_compounds_3.0.sdf/content +> https://zenodo.org/api/records/10652998/files/gbk2features.ipynb/content +> ``` +> ***TODO***: *Add the files by the ones on Zenodo here (if not added)* +> +> ***TODO***: *Remove the useless files (if added)* +> +> {% snippet faqs/galaxy/datasets_import_via_link.md %} +> +> {% snippet faqs/galaxy/datasets_import_from_data_library.md %} +> +> 3. Rename the datasets +> 4. Check that the datatype +> +> {% snippet faqs/galaxy/datasets_change_datatype.md datatype="datatypes" %} +> +> 5. Add to each database a tag corresponding to ... +> +> {% snippet faqs/galaxy/datasets_add_tag.md %} +> +{: .hands_on} + +# Title of the section usually corresponding to a big step in the analysis + +It comes first a description of the step: some background and some theory. +Some image can be added there to support the theory explanation: + +![Alternative text](../../images/image_name "Legend of the image") + +The idea is to keep the theory description before quite simple to focus more on the practical part. + +***TODO***: *Consider adding a detail box to expand the theory* + +> More details about the theory +> +> But to describe more details, it is possible to use the detail boxes which are expandable +> +{: .details} + +A big step can have several subsections or sub steps: + + +## Sub-step with **NCBI Accession Download** + +> Task description +> +> 1. {% tool [NCBI Accession Download](toolshed.g2.bx.psu.edu/repos/iuc/ncbi_acc_download/ncbi_acc_download/0.2.8+galaxy0) %} with the following parameters: +> - *"Select source for IDs"*: `Direct Entry` +> - *"ID List"*: `{'id': 0, 'output_name': 'output'}` +> - *"Molecule Type"*: `Nucleotide` +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Molecule to fingerprint** + +> Task description +> +> 1. {% tool [Molecule to fingerprint](toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/1.5) %} with the following parameters: +> - {% icon param-file %} *"Molecule file"*: `output` (Input dataset) +> - *"Type of fingerprint"*: `Open Babel FP2 fingerprints` +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Antismash** + +> Task description +> +> 1. {% tool [Antismash](toolshed.g2.bx.psu.edu/repos/bgruening/antismash/antismash/6.1.1+galaxy1) %} with the following parameters: +> - {% icon param-file %} *"Sequence file in GenBank,EMBL or FASTA format"*: `output` (output of **NCBI Accession Download** {% icon tool %}) +> - *"Taxonomic classification of input sequence"*: `Bacteria` +> - *"Outputs"*: `` +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Collapse Collection** + +> Task description +> +> 1. {% tool [Collapse Collection](toolshed.g2.bx.psu.edu/repos/nml/collapse_collections/collapse_dataset/5.1.0) %} with the following parameters: +> - {% icon param-file %} *"Collection of files to collapse into single dataset"*: `genbank` (output of **Antismash** {% icon tool %}) +> - *"Prepend File name"*: `Yes` +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Interactive JupyTool and notebook** + +> Task description +> +> 1. {% tool [Interactive JupyTool and notebook](interactive_tool_jupyter_notebook) %} with the following parameters: +> - *"Do you already have a notebook?"*: `Load a previous notebook` +> - {% icon param-file %} *"IPython Notebook"*: `output` (Input dataset) +> - *"Execute notebook and return a new one."*: `Yes` +> - In *"User inputs"*: +> - {% icon param-repeat %} *"Insert User inputs"* +> - *"Name for parameter"*: `dataset` +> - *"Choose the input type"*: `Dataset` +> - {% icon param-file %} *"Select value"*: `output` (output of **Collapse Collection** {% icon tool %}) +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Text reformatting** + +> Task description +> +> 1. {% tool [Text reformatting](toolshed.g2.bx.psu.edu/repos/bgruening/text_processing/tp_awk_tool/1.1.2) %} with the following parameters: +> - {% icon param-file %} *"File to process"*: `output_collection` (output of **Interactive JupyTool and notebook** {% icon tool %}) +> - *"AWK Program"*: `{print $8, $2-$5-$6}` +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Remove beginning** + +> Task description +> +> 1. {% tool [Remove beginning](Remove beginning1) %} with the following parameters: +> - {% icon param-file %} *"from"*: `outfile` (output of **Text reformatting** {% icon tool %}) +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Remove duplicated molecules** + +> Task description +> +> 1. {% tool [Remove duplicated molecules](toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_remduplicates/openbabel_remDuplicates/3.1.1+galaxy0) %} with the following parameters: +> - {% icon param-file %} *"Molecular input file"*: `out_file1` (output of **Remove beginning** {% icon tool %}) +> - *"Select descriptor for molecule comparison"*: `Canonical SMILES` +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Molecule to fingerprint** + +> Task description +> +> 1. {% tool [Molecule to fingerprint](toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/1.5) %} with the following parameters: +> - {% icon param-file %} *"Molecule file"*: `outfile` (output of **Remove duplicated molecules** {% icon tool %}) +> - *"Type of fingerprint"*: `Open Babel FP2 fingerprints` +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Natural Product** + +> Task description +> +> 1. {% tool [Natural Product](toolshed.g2.bx.psu.edu/repos/bgruening/natural_product_likeness/ctb_np-likeness-calculator/2.1) %} with the following parameters: +> - {% icon param-file %} *"Molecule file"*: `outfile` (output of **Remove duplicated molecules** {% icon tool %}) +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Drug-likeness** + +> Task description +> +> 1. {% tool [Drug-likeness](toolshed.g2.bx.psu.edu/repos/bgruening/qed/ctb_silicos_qed/2021.03.4+galaxy0) %} with the following parameters: +> - {% icon param-file %} *"Molecule data in SDF or SMILES format"*: `outfile` (output of **Remove duplicated molecules** {% icon tool %}) +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + +## Sub-step with **Similarity Search** + +> Task description +> +> 1. {% tool [Similarity Search](toolshed.g2.bx.psu.edu/repos/bgruening/simsearch/ctb_simsearch/0.2) %} with the following parameters: +> - *"Subject database/sequences"*: `Chemfp fingerprint file` +> - *"Query Mode"*: `Query molecules are stores in a separate file` +> - {% icon param-file %} *"Target molecules"*: `outfile` (output of **Molecule to fingerprint** {% icon tool %}) +> - *"select the k nearest neighbors"*: `1` +> +> ***TODO***: *Check parameter descriptions* +> +> ***TODO***: *Consider adding a comment or tip box* +> +> > short description +> > +> > A comment about the tool or something else. This box can also be in the main text +> {: .comment} +> +{: .hands_on} + +***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* + +> +> +> 1. Question1? +> 2. Question2? +> +> > +> > +> > 1. Answer for question1 +> > 2. Answer for question2 +> > +> {: .solution} +> +{: .question} + + +## Re-arrange + +To create the template, each step of the workflow had its own subsection. + +***TODO***: *Re-arrange the generated subsections into sections or other subsections. +Consider merging some hands-on boxes to have a meaningful flow of the analyses* + +# Conclusion + +Sum up the tutorial and the key takeaways here. We encourage adding an overview image of the +pipeline used. \ No newline at end of file diff --git a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/workflows/index.md b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/workflows/index.md new file mode 100644 index 00000000000000..e092e0ae66ddd4 --- /dev/null +++ b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/workflows/index.md @@ -0,0 +1,3 @@ +--- +layout: workflow-list +--- diff --git a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/workflows/main_workflow.ga b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/workflows/main_workflow.ga new file mode 100644 index 00000000000000..34c03f9ea724fa --- /dev/null +++ b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/workflows/main_workflow.ga @@ -0,0 +1 @@ +{"a_galaxy_workflow": "true", "annotation": "", "format-version": "0.1", "name": "Gene Cluster Product Similarity Search ", 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+@article{zierep_sempi_2020, + title = {{SeMPI} 2.0-{A} {Web} {Server} for {PKS} and {NRPS} {Predictions} {Combined} with {Metabolite} {Screening} in {Natural} {Product} {Databases}}, + volume = {11}, + issn = {2218-1989}, + doi = {10.3390/metabo11010013}, + abstract = {Microorganisms produce secondary metabolites with a remarkable range of bioactive properties. The constantly increasing amount of published genomic data provides the opportunity for efficient identification of biosynthetic gene clusters by genome mining. On the other hand, for many natural products with resolved structures, the encoding biosynthetic gene clusters have not been identified yet. Of those secondary metabolites, the scaffolds of nonribosomal peptides and polyketides (type I modular) can be predicted due to their building block-like assembly. SeMPI v2 provides a comprehensive prediction pipeline, which includes the screening of the scaffold in publicly available natural compound databases. The screening algorithm was designed to detect homologous structures even for partial, incomplete clusters. The pipeline allows linking of gene clusters to known natural products and therefore also provides a metric to estimate the novelty of the cluster if a matching scaffold cannot be found. Whereas currently available tools attempt to provide comprehensive information about a wide range of gene clusters, SeMPI v2 aims to focus on precise predictions. Therefore, the cluster detection algorithm, including building block generation and domain substrate prediction, was thoroughly refined and benchmarked, to provide high-quality scaffold predictions. In a benchmark based on 559 gene clusters, SeMPI v2 achieved comparable or better results than antiSMASH v5. Additionally, the SeMPI v2 web server provides features that can help to further investigate a submitted gene cluster, such as the incorporation of a genome browser, and the possibility to modify a predicted scaffold in a workbench before the database screening.}, + language = {eng}, + number = {1}, + journal = {Metabolites}, + author = {Zierep, Paul F. and Ceci, Adriana T. and Dobrusin, Ilia and Rockwell-Kollmann, Sinclair C. and Günther, Stefan}, + month = dec, + year = {2020}, + pmid = {33383692}, + pmcid = {PMC7823522}, + keywords = {machine learning, natural compounds, nonribosomal peptides, polyketides, secondary metabolites}, + pages = {13}, + file = {Full Text:/home/paul/Zotero/storage/ZHE7YEGD/Zierep et al. - 2020 - SeMPI 2.0-A Web Server for PKS and NRPS Prediction.pdf:application/pdf}, +} + +@article{blin_antismash_2023, + title = {{antiSMASH} 7.0: new and improved predictions for detection, regulation, chemical structures and visualisation}, + volume = {51}, + issn = {0305-1048}, + shorttitle = {{antiSMASH} 7.0}, + url = {https://doi.org/10.1093/nar/gkad344}, + doi = {10.1093/nar/gkad344}, + abstract = {Microorganisms produce small bioactive compounds as part of their secondary or specialised metabolism. Often, such metabolites have antimicrobial, anticancer, antifungal, antiviral or other bio-activities and thus play an important role for applications in medicine and agriculture. In the past decade, genome mining has become a widely-used method to explore, access, and analyse the available biodiversity of these compounds. Since 2011, the ‘antibiotics and secondary metabolite analysis shell—antiSMASH’ (https://antismash.secondarymetabolites.org/) has supported researchers in their microbial genome mining tasks, both as a free to use web server and as a standalone tool under an OSI-approved open source licence. It is currently the most widely used tool for detecting and characterising biosynthetic gene clusters (BGCs) in archaea, bacteria, and fungi. Here, we present the updated version 7 of antiSMASH. antiSMASH 7 increases the number of supported cluster types from 71 to 81, as well as containing improvements in the areas of chemical structure prediction, enzymatic assembly-line visualisation and gene cluster regulation.}, + number = {W1}, + urldate = {2024-02-13}, + journal = {Nucleic Acids Research}, + author = {Blin, Kai and Shaw, Simon and Augustijn, Hannah E and Reitz, Zachary L and Biermann, Friederike and Alanjary, Mohammad and Fetter, Artem and Terlouw, Barbara R and Metcalf, William W and Helfrich, Eric J N and van Wezel, Gilles P and Medema, Marnix H and Weber, Tilmann}, + month = jul, + year = {2023}, + pages = {W46--W50}, + file = {Full Text PDF:/home/paul/Zotero/storage/IV44QMDH/Blin et al. - 2023 - antiSMASH 7.0 new and improved predictions for de.pdf:application/pdf;Snapshot:/home/paul/Zotero/storage/EYIGCEAM/7151336.html:text/html}, +} -@article{Batut2018, - doi = {10.1016/j.cels.2018.05.012}, - url = {https://doi.org/10.1016/j.cels.2018.05.012}, - year = {2018}, - month = jun, - publisher = {Elsevier {BV}}, - volume = {6}, - number = {6}, - pages = {752--758.e1}, - author = {B{\'{e}}r{\'{e}}nice Batut and Saskia Hiltemann and Andrea Bagnacani and Dannon Baker and Vivek Bhardwaj and - Clemens Blank and Anthony Bretaudeau and Loraine Brillet-Gu{\'{e}}guen and Martin {\v{C}}ech and John Chilton - and Dave Clements and Olivia Doppelt-Azeroual and Anika Erxleben and Mallory Ann Freeberg and Simon Gladman and - Youri Hoogstrate and Hans-Rudolf Hotz and Torsten Houwaart and Pratik Jagtap and Delphine Larivi{\`{e}}re and - Gildas Le Corguill{\'{e}} and Thomas Manke and Fabien Mareuil and Fidel Ram{\'{i}}rez and Devon Ryan and - Florian Christoph Sigloch and Nicola Soranzo and Joachim Wolff and Pavankumar Videm and Markus Wolfien and - Aisanjiang Wubuli and Dilmurat Yusuf and James Taylor and Rolf Backofen and Anton Nekrutenko and Bj\"{o}rn Gr\"{u}ning}, - title = {Community-Driven Data Analysis Training for Biology}, - journal = {Cell Systems} +@article{terlouw_mibig_2023, + title = {{MIBiG} 3.0: a community-driven effort to annotate experimentally validated biosynthetic gene clusters}, + volume = {51}, + issn = {0305-1048}, + shorttitle = {{MIBiG} 3.0}, + url = {https://doi.org/10.1093/nar/gkac1049}, + doi = {10.1093/nar/gkac1049}, + abstract = {With an ever-increasing amount of (meta)genomic data being deposited in sequence databases, (meta)genome mining for natural product biosynthetic pathways occupies a critical role in the discovery of novel pharmaceutical drugs, crop protection agents and biomaterials. The genes that encode these pathways are often organised into biosynthetic gene clusters (BGCs). In 2015, we defined the Minimum Information about a Biosynthetic Gene cluster (MIBiG): a standardised data format that describes the minimally required information to uniquely characterise a BGC. We simultaneously constructed an accompanying online database of BGCs, which has since been widely used by the community as a reference dataset for BGCs and was expanded to 2021 entries in 2019 (MIBiG 2.0). Here, we describe MIBiG 3.0, a database update comprising large-scale validation and re-annotation of existing entries and 661 new entries. Particular attention was paid to the annotation of compound structures and biological activities, as well as protein domain selectivities. Together, these new features keep the database up-to-date, and will provide new opportunities for the scientific community to use its freely available data, e.g. for the training of new machine learning models to predict sequence-structure-function relationships for diverse natural products. MIBiG 3.0 is accessible online at https://mibig.secondarymetabolites.org/.}, + number = {D1}, + urldate = {2024-02-13}, + journal = {Nucleic Acids Research}, + author = {Terlouw, Barbara R and Blin, Kai and Navarro-Muñoz, Jorge C and Avalon, Nicole E and Chevrette, Marc G and Egbert, Susan and Lee, Sanghoon and Meijer, David and Recchia, Michael J J and Reitz, Zachary L and van Santen, Jeffrey A and Selem-Mojica, Nelly and Tørring, Thomas and Zaroubi, Liana and Alanjary, Mohammad and Aleti, Gajender and Aguilar, César and Al-Salihi, Suhad A A and Augustijn, Hannah E and Avelar-Rivas, J Abraham and Avitia-Domínguez, Luis A and Barona-Gómez, Francisco and Bernaldo-Agüero, Jordan and Bielinski, Vincent A and Biermann, Friederike and Booth, Thomas J and Carrion Bravo, Victor J and Castelo-Branco, Raquel and Chagas, Fernanda O and Cruz-Morales, Pablo and Du, Chao and Duncan, Katherine R and Gavriilidou, Athina and Gayrard, Damien and Gutiérrez-García, Karina and Haslinger, Kristina and Helfrich, Eric J N and van der Hooft, Justin J J and Jati, Afif P and Kalkreuter, Edward and Kalyvas, Nikolaos and Kang, Kyo Bin and Kautsar, Satria and Kim, Wonyong and Kunjapur, Aditya M and Li, Yong-Xin and Lin, Geng-Min and Loureiro, Catarina and Louwen, Joris J R and Louwen, Nico L L and Lund, George and Parra, Jonathan and Philmus, Benjamin and Pourmohsenin, Bita and Pronk, Lotte J U and Rego, Adriana and Rex, Devasahayam Arokia Balaya and Robinson, Serina and Rosas-Becerra, L Rodrigo and Roxborough, Eve T and Schorn, Michelle A and Scobie, Darren J and Singh, Kumar Saurabh and Sokolova, Nika and Tang, Xiaoyu and Udwary, Daniel and Vigneshwari, Aruna and Vind, Kristiina and Vromans, Sophie P J M and Waschulin, Valentin and Williams, Sam E and Winter, Jaclyn M and Witte, Thomas E and Xie, Huali and Yang, Dong and Yu, Jingwei and Zdouc, Mitja and Zhong, Zheng and Collemare, Jérôme and Linington, Roger G and Weber, Tilmann and Medema, Marnix H}, + month = jan, + year = {2023}, + pages = {D603--D610}, + file = {Full Text PDF:/home/paul/Zotero/storage/2MD9FVU5/Terlouw et al. - 2023 - MIBiG 3.0 a community-driven effort to annotate e.pdf:application/pdf;Snapshot:/home/paul/Zotero/storage/VK4VVSG5/6833236.html:text/html}, } -@online{gtn-website, - author = {GTN community}, - title = {GTN Training Materials: Collection of tutorials developed and maintained by the worldwide Galaxy community}, - url = {https://training.galaxyproject.org}, - urldate = {2021-03-24} +@article{adamek_mining_2017, + title = {Mining {Bacterial} {Genomes} for {Secondary} {Metabolite} {Gene} {Clusters}}, + volume = {1520}, + issn = {1940-6029}, + doi = {10.1007/978-1-4939-6634-9_2}, + abstract = {With the emergence of bacterial resistance against frequently used antibiotics, novel antibacterial compounds are urgently needed. Traditional bioactivity-guided drug discovery strategies involve laborious screening efforts and display high rediscovery rates. With the progress in next generation sequencing methods and the knowledge that the majority of antibiotics in clinical use are produced as secondary metabolites by bacteria, mining bacterial genomes for secondary metabolites with antimicrobial activity is a promising approach, which can guide a more time and cost-effective identification of novel compounds. However, what sounds easy to accomplish, comes with several challenges. To date, several tools for the prediction of secondary metabolite gene clusters are available, some of which are based on the detection of signature genes, while others are searching for specific patterns in gene content or regulation.Apart from the mere identification of gene clusters, several other factors such as determining cluster boundaries and assessing the novelty of the detected cluster are important. For this purpose, comparison of the predicted secondary metabolite genes with different cluster and compound databases is necessary. Furthermore, it is advisable to classify detected clusters into gene cluster families. So far, there is no standardized procedure for genome mining; however, different approaches to overcome all of these challenges exist and are addressed in this chapter. We give practical guidance on the workflow for secondary metabolite gene cluster identification, which includes the determination of gene cluster boundaries, addresses problems occurring with the use of draft genomes, and gives an outlook on the different methods for gene cluster classification. Based on comprehensible examples a protocol is set, which should enable the readers to mine their own genome data for interesting secondary metabolites.}, + language = {eng}, + journal = {Methods in Molecular Biology (Clifton, N.J.)}, + author = {Adamek, Martina and Spohn, Marius and Stegmann, Evi and Ziemert, Nadine}, + year = {2017}, + pmid = {27873244}, + keywords = {Antibiotics, antiSMASH, Base Sequence, Biosynthesis, Cluster boundaries, Data Mining, Gene cluster families, Genome mining, Genome, Bacterial, INBEKT, Multigene Family, Prioritization, Secondary Metabolism, Secondary metabolite gene cluster}, + pages = {23--47}, } diff --git a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md index f510a13561a54f..eaa605b4e7eb6f 100644 --- a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md +++ b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md @@ -4,49 +4,30 @@ layout: tutorial_hands_on title: Secondary metabolite discovery zenodo_link: https://zenodo.org/records/10652998 questions: -- Which biological questions are addressed by the tutorial? -- Which bioinformatics techniques are important to know for this type of data? +- How to discover secondary metabolites produced by microorganisms ? +- How to identify the discovered secondary metabolites in compound libraries ? +- How to bridge a workflow step that cannot be performed with a dedicated tool ? objectives: -- The learning objectives are the goals of the tutorial -- They will be informed by your audience and will communicate to them and to yourself - what you should focus on during the course -- They are single sentences describing what a learner should be able to do once they - have completed the tutorial -- You can use Bloom's Taxonomy to write effective learning objectives +- Gene cluster prediction using antiSMAHS. +- Extraction of gene cluster products using a custom script. +- Query of the products in compound libraries using cheminformatic tools. time_estimation: 3H key_points: -- The take-home messages -- They will appear at the end of the tutorial +- Gene cluster prediction that can be performed for any assembly or genome of microorganisms (procaryotes and fungi). +- Bridging of gene annotation and cheminformatics. +- Usage of custom script to bridge workflow steps. contributors: -- contributor1 -- contributor2 +- paulzierep --- +Genome mining is an important source for various bio-active compounds such as antibiotics and fungicides ({% cite adamek_mining_2017 %}). +The challenge in secondary metabolite discovery using genome mining requires to annotate biosynthetic gene clusters (BGCs) using dedicated tools such as antiSMASH ({% cite blin_antismash_2023 %}) as well as to query the discovered secondary metabolite against compound libraries ({% cite zierep_sempi_2020 %}) in order to identify weather they might posses bio-active properties. - -General introduction about the topic and then an introduction of the -tutorial (the questions and the objectives). It is nice also to have a -scheme to sum up the pipeline used during the tutorial. The idea is to -give to trainees insight into the content of the tutorial and the (theoretical -and technical) key concepts they will learn. - -You may want to cite some publications; this can be done by adding citations to the -bibliography file (`tutorial.bib` file next to your `tutorial.md` file). These citations -must be in bibtex format. If you have the DOI for the paper you wish to cite, you can -get the corresponding bibtex entry using [doi2bib.org](https://doi2bib.org). - -With the example you will find in the `tutorial.bib` file, you can add a citation to -this article here in your tutorial like this: -{% raw %} `{% cite Batut2018 %}`{% endraw %}. -This will be rendered like this: {% cite Batut2018 %}, and links to a -[bibliography section](#bibliography) which will automatically be created at the end of the -tutorial. - - - -**Please follow our -[tutorial to learn how to fill the Markdown]({{ site.baseurl }}/topics/contributing/tutorials/create-new-tutorial-content/tutorial.html)** +In this toturial we will: +* Annotate biosynthetic gene clusters (BGCs) using antiSMASH. +* Extract the predicted compounds as `SMILES` using a custom script. +* Query the predicted compounds agains the MIBiG ({% cite terlouw_mibig_2023 %}) which is a dedicated BGC database. > > @@ -57,234 +38,253 @@ tutorial. > {: .agenda} -# Title for your first section - -Give some background about what the trainees will be doing in the section. -Remember that many people reading your materials will likely be novices, -so make sure to explain all the relevant concepts. +# Galaxy and data preparation -## Title for a subsection -Section and subsection titles will be displayed in the tutorial index on the left side of -the page, so try to make them informative and concise! - -# Hands-on Sections -Below are a series of hand-on boxes, one for each tool in your workflow file. -Often you may wish to combine several boxes into one or make other adjustments such -as breaking the tutorial into sections, we encourage you to make such changes as you -see fit, this is just a starting point :) - -Anywhere you find the word "***TODO***", there is something that needs to be changed -depending on the specifics of your tutorial. - -have fun! +Any analysis should get its own Galaxy history. So let’s start by creating a new one and get the data into it. ## Get data -> Data Upload +> History Creation and Data Upload > > 1. Create a new history for this tutorial -> 2. Import the files from [Zenodo]({{ page.zenodo_link }}) or from +> +> {% snippet faqs/galaxy/histories_create_new.md %} +> +> 2. Rename the history +> +> {% snippet faqs/galaxy/histories_rename.md %} +> +> 3. Import the files from [Zenodo]({{ page.zenodo_link }}) or from > the shared data library (`GTN - Material` -> `{{ page.topic_name }}` > -> `{{ page.title }}`): > > ``` -> https://zenodo.org/api/records/10652998/files/MIBiG_compounds_3.0.sdf/content -> https://zenodo.org/api/records/10652998/files/gbk2features.ipynb/content +> https://zenodo.org/record/10652998/files/MIBiG_compounds_3.0.sdf +> https://zenodo.org/record/10652998/files/gbk2features.ipynb > ``` -> ***TODO***: *Add the files by the ones on Zenodo here (if not added)* -> -> ***TODO***: *Remove the useless files (if added)* -> +> +> For this training we need a custom jupyter notebook and a compound library. +> > {% snippet faqs/galaxy/datasets_import_via_link.md %} > -> {% snippet faqs/galaxy/datasets_import_from_data_library.md %} -> -> 3. Rename the datasets -> 4. Check that the datatype +> 4. Rename the datasets +> 5. Check that the datatype > > {% snippet faqs/galaxy/datasets_change_datatype.md datatype="datatypes" %} > -> 5. Add to each database a tag corresponding to ... +> 6. Add to each database a tag corresponding to ... > > {% snippet faqs/galaxy/datasets_add_tag.md %} > {: .hands_on} -# Title of the section usually corresponding to a big step in the analysis - -It comes first a description of the step: some background and some theory. -Some image can be added there to support the theory explanation: - -![Alternative text](../../images/image_name "Legend of the image") - -The idea is to keep the theory description before quite simple to focus more on the practical part. - -***TODO***: *Consider adding a detail box to expand the theory* - -> More details about the theory -> -> But to describe more details, it is possible to use the detail boxes which are expandable -> -{: .details} +# Biosynthetic gene clusters (BGCs) detection and compound extraction -A big step can have several subsections or sub steps: +The general idea of this tutorial is described in the flowchart below. +Zierep et. al. previously created a +workflow that combines BGC prediction with natural compound screening in their webserver [SeMPI 2.0](http://sempi.pharmazie.uni-freiburg.de/) +({% cite zierep_sempi_2020 %}). +Here, we want to reproduce the workflow using Galaxy, which allows to adjust the workflow and combine it with other +tools and databases. +E.g. the workflow could be combined with metagenomic workflows, that allow to screen a vast amount of metagenome assembly genomes (MAGs) for potential novel bioactive compounds. +![Overview flowchart](../../images/bgc_screening/flowchart.drawio.png "Overview flowchart of the workflow.") -## Sub-step with **NCBI Accession Download** +## Download a bacterial genome with **NCBI Accession Download** > Task description > > 1. {% tool [NCBI Accession Download](toolshed.g2.bx.psu.edu/repos/iuc/ncbi_acc_download/ncbi_acc_download/0.2.8+galaxy0) %} with the following parameters: > - *"Select source for IDs"*: `Direct Entry` -> - *"ID List"*: `{'id': 0, 'output_name': 'output'}` +> - *"ID List"*: `AL645882.2` > - *"Molecule Type"*: `Nucleotide` > -> ***TODO***: *Check parameter descriptions* -> -> ***TODO***: *Consider adding a comment or tip box* -> -> > short description +> > Genome download > > -> > A comment about the tool or something else. This box can also be in the main text +> > This downloads the `Streptomyces coelicolor A3(2) complete genome`, +which should be a great source for biosynthetic gene clusters (BGCs). > {: .comment} > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* - -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} - -## Sub-step with **Molecule to fingerprint** +## Detect BGCs and predict NRPS / PKS metabolite structures with **Antismash** > Task description > -> 1. {% tool [Molecule to fingerprint](toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/1.5) %} with the following parameters: -> - {% icon param-file %} *"Molecule file"*: `output` (Input dataset) -> - *"Type of fingerprint"*: `Open Babel FP2 fingerprints` -> -> ***TODO***: *Check parameter descriptions* -> -> ***TODO***: *Consider adding a comment or tip box* +> 1. {% tool [Antismash](toolshed.g2.bx.psu.edu/repos/bgruening/antismash/antismash/6.1.1+galaxy1) %} with the following parameters: +> - {% icon param-file %} *"Sequence file in GenBank,EMBL or FASTA format"*: `output` (output of **NCBI Accession Download** {% icon tool %}) +> - *"Taxonomic classification of input sequence"*: `Bacteria` > -> > short description +> > BGC detection > > -> > A comment about the tool or something else. This box can also be in the main text +> > This step uses Antismash for BGC detection. Another tool that could be used is [prism](https://prism.adapsyn.com/). +> > But prism can only be used via a web server and is therefore not integrable into Galaxy workflows. > {: .comment} > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* - > > -> 1. Question1? -> 2. Question2? +> 1. How many BGCs are detected for the `Streptomyces coelicolor A3(2) complete genome` ? +> 2. How many BGCs are of type NRPS ? > > > > > -> > 1. Answer for question1 -> > 2. Answer for question2 +> > 1. In the HTML report of Antismash you can find 27 BGCs of various types. +> > 2. Of those 27 BGCs 4 are pure NRPS and one more is classified as NRPS-like. > > > {: .solution} > {: .question} -## Sub-step with **Antismash** +## Collapse single BGC Genbank files into one **Collapse Collection** > Task description > -> 1. {% tool [Antismash](toolshed.g2.bx.psu.edu/repos/bgruening/antismash/antismash/6.1.1+galaxy1) %} with the following parameters: -> - {% icon param-file %} *"Sequence file in GenBank,EMBL or FASTA format"*: `output` (output of **NCBI Accession Download** {% icon tool %}) -> - *"Taxonomic classification of input sequence"*: `Bacteria` -> - *"Outputs"*: `` -> -> ***TODO***: *Check parameter descriptions* -> -> ***TODO***: *Consider adding a comment or tip box* +> 1. {% tool [Collapse Collection](toolshed.g2.bx.psu.edu/repos/nml/collapse_collections/collapse_dataset/5.1.0) %} with the following parameters: +> - {% icon param-file %} *"Collection of files to collapse into single dataset"*: `genbank` (output of **Antismash** {% icon tool %}) +> - *"Prepend File name"*: `Yes` > -> > short description +> > Collapse Genbank files > > -> > A comment about the tool or something else. This box can also be in the main text +> > Antismash produces one Genbank file for each cluster. Genbank files can contain multiple records. For downstream analysis it is more convenient to combine all clusters into one file. > {: .comment} > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* +# Custom script in Galaxy -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} +## Apply a custom script with **Interactive JupyTool and notebook** + +For the next steps we need to extract the `SMILES` representations of the predicted BGC metabolites. +And convert in the `.smi` format (basically a tabular format that contains names and structures of chemical compounds). + +The `SMILES` representations of the predicted BGC metabolites are stored as features of the clusters in the Genbank files. + +``` + cand_cluster 1..49828 + /SMILES="NC(CCCN)C(=O)NC(C(O)C)C(=O)NC(CCCN)C(=O)O" + /candidate_cluster_number="1" + /contig_edge="False" + /detection_rules="cds(Condensation and (AMP-binding or + A-OX))" + /kind="single" + /product="NRPS" + /protoclusters="1" + /tool="antismash" +``` + +There are various tools that can convert Genbank files into GFF (like {% tool [customGbkToGff](toolshed.g2.bx.psu.edu/repos/cpt/cpt_gbk_to_gff/edu.tamu.cpt.gff3.customGbkToGff/20.1.0.0) %} and {% tool [genbank2gff3](toolshed.g2.bx.psu.edu/repos/iuc/bp_genbank2gff3/bp_genbank2gff3/1.1) %}) and then the one could extract the SMILES string via regex. +However, unfortunately both tools seem to have difficulty to parse SMILES and introduce artefact like: -## Sub-step with **Collapse Collection** +``` +SMILES=CC(%3DO)C(%3DO)O +``` + +Therefore we need to quickly prototype our own script, that allows to generate the desired `SMILES` representations. +This is in fact a great chance to demonstrate how the interactive {% tool [Interactive JupyTool and notebook](interactive_tool_jupyter_notebook) %} can be used to connect workflow steps, for which there is no dedicated tool yet available in Galaxy, showing the flexible nature of Galaxy. > Task description > -> 1. {% tool [Collapse Collection](toolshed.g2.bx.psu.edu/repos/nml/collapse_collections/collapse_dataset/5.1.0) %} with the following parameters: -> - {% icon param-file %} *"Collection of files to collapse into single dataset"*: `genbank` (output of **Antismash** {% icon tool %}) -> - *"Prepend File name"*: `Yes` -> -> ***TODO***: *Check parameter descriptions* +> 1. {% tool [Interactive JupyTool and notebook](interactive_tool_jupyter_notebook) %} with the following parameters: +> - *"Do you already have a notebook?"*: `Load a previous notebook` +> - {% icon param-file %} *"IPython Notebook"*: `gbk2features.ipynb` (from your history) +> - *"Execute notebook and return a new one."*: `Yes` +> - In *"User inputs"*: +> - {% icon param-repeat %} *"Insert User inputs"* +> - *"Name for parameter"*: `dataset` (this dataset can be used in the notebook) +> - *"Choose the input type"*: `Dataset` +> - {% icon param-file %} *"Select value"*: `Collapse Genbank files` (output of **Collapse Collection** {% icon tool %}) > -> ***TODO***: *Consider adding a comment or tip box* > -> > short description +> > Interactive JupyTool and notebook > > -> > A comment about the tool or something else. This box can also be in the main text +> > JupyTool notebooks can be executed interactively, which allows to run any code (python / R / bash) dynamically or as a normal tool itself, that executes a provide script and return the output. More information about the JupyTool can be found in the [Interactive JupyTool Tutorial](https://training.galaxyproject.org/topics/galaxy-interface/tutorials/jupyterlab/tutorial.html). > {: .comment} > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* +In this workflow the jupyter notebook is executed and the output collected. If you want to run the notebook interactively. Rerun the tool and set the option *"Execute notebook and return a new one."*: `No`. Now the notebook start up interactively and you can play around the the python code. + +The code we provide for the notebook looks like this: + +```python +from Bio import SeqIO +import pandas as pd +import numpy as np + +input_path = "galaxy_inputs" + +use_qualifiers = ["SMILES"] + +feature_list = [] + +for folder in os.listdir(input_path): + + folder_path = os.path.join(input_path, folder) + + if os.path.isdir(folder_path): + + for file in os.listdir(folder_path): + file_path = os.path.join(folder_path, file) + if '.genbank' in file: + for record in SeqIO.parse(file_path, "genbank"): + #print(record) + + for feat in record.features: + + combined_features = {} + combined_features['ID'] = record.id + combined_features['Name'] = record.name + combined_features['Type'] = feat.type + combined_features['Start'] = feat.location.start + combined_features['End'] = feat.location.end + combined_features['Strand'] = feat.location.strand + + for qualifier in feat.qualifiers.items(): + combined_features[qualifier[0]] = qualifier[1][0] + + feature_list.append(combined_features) + +df = pd.DataFrame(feature_list) + +# df trimming is simpler with pandas +df.replace('', np.nan, inplace=True) +df = df.dropna(subset=use_qualifiers) + +#remove extra space antiSMASH bug (https://github.com/antismash/antismash/issues/694) +df['SMILES'] = df['SMILES'].str.replace(' ', '') + + +#only keep what is needed downstream +df = df.loc[:,['ID', 'Name', 'Type', 'Start', 'End', 'Strand', 'SMILES']] + +df.to_csv("outputs/collection/feature_table.tsv", sep="\t") +``` > > -> 1. Question1? -> 2. Question2? +> 1. What does the notebook do ? > > > > > -> > 1. Answer for question1 -> > 2. Answer for question2 +> > 1. The notebook creates a table with a row for each `SMILES` qualifier. > > > {: .solution} > {: .question} -## Sub-step with **Interactive JupyTool and notebook** +# Cheminformatics + +The next two steps convert the generated table into the `.smi` format. + +## Sub-step with **Text reformatting** > Task description > -> 1. {% tool [Interactive JupyTool and notebook](interactive_tool_jupyter_notebook) %} with the following parameters: -> - *"Do you already have a notebook?"*: `Load a previous notebook` -> - {% icon param-file %} *"IPython Notebook"*: `output` (Input dataset) -> - *"Execute notebook and return a new one."*: `Yes` -> - In *"User inputs"*: -> - {% icon param-repeat %} *"Insert User inputs"* -> - *"Name for parameter"*: `dataset` -> - *"Choose the input type"*: `Dataset` -> - {% icon param-file %} *"Select value"*: `output` (output of **Collapse Collection** {% icon tool %}) +> 1. {% tool [Text reformatting](toolshed.g2.bx.psu.edu/repos/bgruening/text_processing/tp_awk_tool/1.1.2) %} with the following parameters: +> - {% icon param-file %} *"File to process"*: `output_collection` (output of **Interactive JupyTool and notebook** {% icon tool %}) +> - *"AWK Program"*: `{print $8, $2-$5-$6}` > > ***TODO***: *Check parameter descriptions* > @@ -313,13 +313,12 @@ A big step can have several subsections or sub steps: > {: .question} -## Sub-step with **Text reformatting** +## Sub-step with **Remove beginning** > Task description > -> 1. {% tool [Text reformatting](toolshed.g2.bx.psu.edu/repos/bgruening/text_processing/tp_awk_tool/1.1.2) %} with the following parameters: -> - {% icon param-file %} *"File to process"*: `output_collection` (output of **Interactive JupyTool and notebook** {% icon tool %}) -> - *"AWK Program"*: `{print $8, $2-$5-$6}` +> 1. {% tool [Remove beginning](Remove beginning1) %} with the following parameters: +> - {% icon param-file %} *"from"*: `outfile` (output of **Text reformatting** {% icon tool %}) > > ***TODO***: *Check parameter descriptions* > @@ -348,12 +347,13 @@ A big step can have several subsections or sub steps: > {: .question} -## Sub-step with **Remove beginning** +## Sub-step with **Remove duplicated molecules** > Task description > -> 1. {% tool [Remove beginning](Remove beginning1) %} with the following parameters: -> - {% icon param-file %} *"from"*: `outfile` (output of **Text reformatting** {% icon tool %}) +> 1. {% tool [Remove duplicated molecules](toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_remduplicates/openbabel_remDuplicates/3.1.1+galaxy0) %} with the following parameters: +> - {% icon param-file %} *"Molecular input file"*: `out_file1` (output of **Remove beginning** {% icon tool %}) +> - *"Select descriptor for molecule comparison"*: `Canonical SMILES` > > ***TODO***: *Check parameter descriptions* > @@ -382,13 +382,14 @@ A big step can have several subsections or sub steps: > {: .question} -## Sub-step with **Remove duplicated molecules** + +## Sub-step with **Molecule to fingerprint** > Task description > -> 1. {% tool [Remove duplicated molecules](toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_remduplicates/openbabel_remDuplicates/3.1.1+galaxy0) %} with the following parameters: -> - {% icon param-file %} *"Molecular input file"*: `out_file1` (output of **Remove beginning** {% icon tool %}) -> - *"Select descriptor for molecule comparison"*: `Canonical SMILES` +> 1. {% tool [Molecule to fingerprint](toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/1.5) %} with the following parameters: +> - {% icon param-file %} *"Molecule file"*: `output` (Input dataset) +> - *"Type of fingerprint"*: `Open Babel FP2 fingerprints` > > ***TODO***: *Check parameter descriptions* > From b0f90ac1f6dbbca4a6e2e149452c247e1d07990a Mon Sep 17 00:00:00 2001 From: paulzierep Date: Wed, 21 Feb 2024 13:40:51 +0100 Subject: [PATCH 3/3] content --- .../tutorial.bib | 41 ++- .../tutorial.md | 303 ++++-------------- 2 files changed, 100 insertions(+), 244 deletions(-) diff --git a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.bib b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.bib index 761e2e245015ae..6423e74e1bcd70 100644 --- a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.bib +++ b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.bib @@ -13,7 +13,7 @@ @article{zierep_sempi_2020 year = {2020}, pmid = {33383692}, pmcid = {PMC7823522}, - keywords = {machine learning, natural compounds, nonribosomal peptides, polyketides, secondary metabolites}, + keywords = {machine learning, polyketides, secondary metabolites, natural compounds, nonribosomal peptides}, pages = {13}, file = {Full Text:/home/paul/Zotero/storage/ZHE7YEGD/Zierep et al. - 2020 - SeMPI 2.0-A Web Server for PKS and NRPS Prediction.pdf:application/pdf}, } @@ -65,6 +65,43 @@ @article{adamek_mining_2017 author = {Adamek, Martina and Spohn, Marius and Stegmann, Evi and Ziemert, Nadine}, year = {2017}, pmid = {27873244}, - keywords = {Antibiotics, antiSMASH, Base Sequence, Biosynthesis, Cluster boundaries, Data Mining, Gene cluster families, Genome mining, Genome, Bacterial, INBEKT, Multigene Family, Prioritization, Secondary Metabolism, Secondary metabolite gene cluster}, + keywords = {Biosynthesis, Antibiotics, Data Mining, Multigene Family, Secondary Metabolism, Base Sequence, Genome, Bacterial, Genome mining, antiSMASH, Cluster boundaries, Gene cluster families, INBEKT, Prioritization, Secondary metabolite gene cluster}, pages = {23--47}, } + +@article{muegge_overview_2016, + title = {An overview of molecular fingerprint similarity search in virtual screening}, + volume = {11}, + issn = {1746-045X}, + doi = {10.1517/17460441.2016.1117070}, + abstract = {INTRODUCTION: A central premise of medicinal chemistry is that structurally similar molecules exhibit similar biological activities. Molecular fingerprints encode properties of small molecules and assess their similarities computationally through bit string comparisons. Based on the similarity to a biologically active template, molecular fingerprint methods allow for identifying additional compounds with a higher chance of displaying similar biological activities against the same target - a process commonly referred to as virtual screening (VS). +AREAS COVERED: This article focuses on fingerprint similarity searches in the context of compound selection for enhancing hit sets, comparing compound decks, and VS. In addition, the authors discuss the application of fingerprints in predictive modeling. +EXPERT OPINION: Fingerprint similarity search methods are especially useful in VS if only a few unrelated ligands are known for a given target and therefore more complex and information rich methods such as pharmacophore searches or structure-based design are not applicable. In addition, fingerprint methods are used in characterizing properties of compound collections such as chemical diversity, density in chemical space, and content of biologically active molecules (biodiversity). Such assessments are important for deciding what compounds to experimentally screen, to purchase, or to assemble in a virtual compound deck for in silico screening or de novo design.}, + language = {eng}, + number = {2}, + journal = {Expert Opinion on Drug Discovery}, + author = {Muegge, Ingo and Mukherjee, Prasenjit}, + year = {2016}, + pmid = {26558489}, + keywords = {Chemistry, Pharmaceutical, Compound acquisition, Computer Simulation, Computer-Aided Design, Drug Design, hit expansion, Humans, Models, Molecular, Molecular Targeted Therapy, Pharmaceutical Preparations, pharmacophore fingerprint, predictive modeling, scaffold hopping, Structure-Activity Relationship}, + pages = {137--148}, +} + +@article{capecchi_one_2020, + title = {One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome}, + volume = {12}, + issn = {1758-2946}, + shorttitle = {One molecular fingerprint to rule them all}, + url = {https://doi.org/10.1186/s13321-020-00445-4}, + doi = {10.1186/s13321-020-00445-4}, + abstract = {Molecular fingerprints are essential cheminformatics tools for virtual screening and mapping chemical space. Among the different types of fingerprints, substructure fingerprints perform best for small molecules such as drugs, while atom-pair fingerprints are preferable for large molecules such as peptides. However, no available fingerprint achieves good performance on both classes of molecules.}, + number = {1}, + urldate = {2024-02-20}, + journal = {Journal of Cheminformatics}, + author = {Capecchi, Alice and Probst, Daniel and Reymond, Jean-Louis}, + month = jun, + year = {2020}, + keywords = {Chemical space, Databases, Locality sensitive hashing, Molecular fingerprints, Virtual screening}, + pages = {43}, + file = {Full Text PDF:/home/paul/Zotero/storage/68LLX7XQ/Capecchi et al. - 2020 - One molecular fingerprint to rule them all drugs,.pdf:application/pdf;Snapshot:/home/paul/Zotero/storage/C5F3WE2U/s13321-020-00445-4.html:text/html}, +} diff --git a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md index eaa605b4e7eb6f..82bc02c345e744 100644 --- a/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md +++ b/topics/genome-annotation/tutorials/secondary-metabolite-discovery/tutorial.md @@ -1,12 +1,13 @@ --- layout: tutorial_hands_on +draft: true title: Secondary metabolite discovery zenodo_link: https://zenodo.org/records/10652998 questions: - How to discover secondary metabolites produced by microorganisms ? - How to identify the discovered secondary metabolites in compound libraries ? -- How to bridge a workflow step that cannot be performed with a dedicated tool ? +- How to bridge workflow steps using custom scripts ? objectives: - Gene cluster prediction using antiSMAHS. - Extraction of gene cluster products using a custom script. @@ -22,12 +23,13 @@ contributors: --- Genome mining is an important source for various bio-active compounds such as antibiotics and fungicides ({% cite adamek_mining_2017 %}). -The challenge in secondary metabolite discovery using genome mining requires to annotate biosynthetic gene clusters (BGCs) using dedicated tools such as antiSMASH ({% cite blin_antismash_2023 %}) as well as to query the discovered secondary metabolite against compound libraries ({% cite zierep_sempi_2020 %}) in order to identify weather they might posses bio-active properties. +One challenge in secondary metabolite discovery using genome mining requires to annotate biosynthetic gene clusters (BGCs) using dedicated tools such as antiSMASH ({% cite blin_antismash_2023 %}) as well as to query the discovered secondary metabolites against compound libraries ({% cite zierep_sempi_2020 %}) in order to identify weather they might posses bio-active properties. In this toturial we will: * Annotate biosynthetic gene clusters (BGCs) using antiSMASH. * Extract the predicted compounds as `SMILES` using a custom script. * Query the predicted compounds agains the MIBiG ({% cite terlouw_mibig_2023 %}) which is a dedicated BGC database. +* Characterize the predicted compounds using dedicated cheminformatic tools. > > @@ -68,11 +70,11 @@ Any analysis should get its own Galaxy history. So let’s start by creating a n > {% snippet faqs/galaxy/datasets_import_via_link.md %} > > 4. Rename the datasets -> 5. Check that the datatype +> 5. Check that the datatype is correct > > {% snippet faqs/galaxy/datasets_change_datatype.md datatype="datatypes" %} > -> 6. Add to each database a tag corresponding to ... +> 6. Add useful tags to your datasets > > {% snippet faqs/galaxy/datasets_add_tag.md %} > @@ -112,7 +114,7 @@ which should be a great source for biosynthetic gene clusters (BGCs). > Task description > > 1. {% tool [Antismash](toolshed.g2.bx.psu.edu/repos/bgruening/antismash/antismash/6.1.1+galaxy1) %} with the following parameters: -> - {% icon param-file %} *"Sequence file in GenBank,EMBL or FASTA format"*: `output` (output of **NCBI Accession Download** {% icon tool %}) +> - {% icon param-file %} *"Sequence file in GenBank,EMBL or FASTA format"*: `Downloaded Files` (output of **NCBI Accession Download** {% icon tool %}) > - *"Taxonomic classification of input sequence"*: `Bacteria` > > > BGC detection @@ -137,12 +139,12 @@ which should be a great source for biosynthetic gene clusters (BGCs). > {: .question} -## Collapse single BGC Genbank files into one **Collapse Collection** +## Collapse single BGC Genbank files into one with **Collapse Collection** > Task description > > 1. {% tool [Collapse Collection](toolshed.g2.bx.psu.edu/repos/nml/collapse_collections/collapse_dataset/5.1.0) %} with the following parameters: -> - {% icon param-file %} *"Collection of files to collapse into single dataset"*: `genbank` (output of **Antismash** {% icon tool %}) +> - {% icon param-file %} *"Collection of files to collapse into single dataset"*: `Genbank` (output of **Antismash** {% icon tool %}) > - *"Prepend File name"*: `Yes` > > > Collapse Genbank files @@ -152,12 +154,12 @@ which should be a great source for biosynthetic gene clusters (BGCs). > {: .hands_on} -# Custom script in Galaxy +# Use custom scripts in Galaxy to bridge between workflow steps -## Apply a custom script with **Interactive JupyTool and notebook** +## Integrate a custom script into the workflow using **Interactive JupyTool and notebook** For the next steps we need to extract the `SMILES` representations of the predicted BGC metabolites. -And convert in the `.smi` format (basically a tabular format that contains names and structures of chemical compounds). +And convert it into the `.smi` format (basically a tabular format that contains names and structures of chemical compounds). The `SMILES` representations of the predicted BGC metabolites are stored as features of the clusters in the Genbank files. @@ -174,8 +176,8 @@ The `SMILES` representations of the predicted BGC metabolites are stored as fea /tool="antismash" ``` -There are various tools that can convert Genbank files into GFF (like {% tool [customGbkToGff](toolshed.g2.bx.psu.edu/repos/cpt/cpt_gbk_to_gff/edu.tamu.cpt.gff3.customGbkToGff/20.1.0.0) %} and {% tool [genbank2gff3](toolshed.g2.bx.psu.edu/repos/iuc/bp_genbank2gff3/bp_genbank2gff3/1.1) %}) and then the one could extract the SMILES string via regex. -However, unfortunately both tools seem to have difficulty to parse SMILES and introduce artefact like: +There are various tools that can convert Genbank files into GFF (like {% tool [customGbkToGff](toolshed.g2.bx.psu.edu/repos/cpt/cpt_gbk_to_gff/edu.tamu.cpt.gff3.customGbkToGff/20.1.0.0) %} and {% tool [genbank2gff3](toolshed.g2.bx.psu.edu/repos/iuc/bp_genbank2gff3/bp_genbank2gff3/1.1) %}). From the GFF one could extract the SMILES string via regex. +However, unfortunately both tools seem to have difficulty to parse SMILES and introduce artefacts like: ``` SMILES=CC(%3DO)C(%3DO)O @@ -192,7 +194,7 @@ This is in fact a great chance to demonstrate how the interactive {% tool [Inter > - *"Execute notebook and return a new one."*: `Yes` > - In *"User inputs"*: > - {% icon param-repeat %} *"Insert User inputs"* -> - *"Name for parameter"*: `dataset` (this dataset can be used in the notebook) +> - *"Name for parameter"*: `dataset` (a file called `dataset` will be created in the notebook in the folder `galaxy_inputs`) > - *"Choose the input type"*: `Dataset` > - {% icon param-file %} *"Select value"*: `Collapse Genbank files` (output of **Collapse Collection** {% icon tool %}) > @@ -204,7 +206,7 @@ This is in fact a great chance to demonstrate how the interactive {% tool [Inter > {: .hands_on} -In this workflow the jupyter notebook is executed and the output collected. If you want to run the notebook interactively. Rerun the tool and set the option *"Execute notebook and return a new one."*: `No`. Now the notebook start up interactively and you can play around the the python code. +In this workflow the jupyter notebook is executed and the output collected. If you want to run the notebook interactively. Rerun the tool and set the option *"Execute notebook and return a new one."*: `No`. Now the notebook will start up interactively and you can play around the the python code. The code we provide for the notebook looks like this: @@ -276,297 +278,114 @@ df.to_csv("outputs/collection/feature_table.tsv", sep="\t") # Cheminformatics -The next two steps convert the generated table into the `.smi` format. +Now, that we have predicted the products of the BGCs found in the `Streptomyces coelicolor A3(2) complete genome`, +we can compare the chemical structures of the prediction with natural compound libraries to see if some of the compounds +are similar to other compounds with known bio-activte properties. Those compounds should be further investigated. +The natural compound library we are using here comprises all the compounds found in the MIBiG ({% cite terlouw_mibig_2023 %}). -## Sub-step with **Text reformatting** +## Convert the table into a two column table -> Task description +The next two steps convert the generated table into the `.smi` format. The `.smi` format is basically a specific table format where the first column is a chemical structure and the second column the ID or name of the compound. The table must +not have a header. + +> Table to smi format conversion > > 1. {% tool [Text reformatting](toolshed.g2.bx.psu.edu/repos/bgruening/text_processing/tp_awk_tool/1.1.2) %} with the following parameters: > - {% icon param-file %} *"File to process"*: `output_collection` (output of **Interactive JupyTool and notebook** {% icon tool %}) > - *"AWK Program"*: `{print $8, $2-$5-$6}` > -> ***TODO***: *Check parameter descriptions* -> -> ***TODO***: *Consider adding a comment or tip box* -> -> > short description -> > -> > A comment about the tool or something else. This box can also be in the main text -> {: .comment} -> -{: .hands_on} - -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* - -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} - -## Sub-step with **Remove beginning** - -> Task description -> -> 1. {% tool [Remove beginning](Remove beginning1) %} with the following parameters: +> 2. {% tool [Remove beginning](Remove beginning1) %} with the following parameters: > - {% icon param-file %} *"from"*: `outfile` (output of **Text reformatting** {% icon tool %}) > -> ***TODO***: *Check parameter descriptions* +> 3. Now, that the table is indeed the same as the `.smi` format it can also be converted into `.smi`. > -> ***TODO***: *Consider adding a comment or tip box* -> -> > short description -> > -> > A comment about the tool or something else. This box can also be in the main text -> {: .comment} +> {% snippet faqs/galaxy/datasets_change_datatype.md datatype="smi" %} > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* - -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} -## Sub-step with **Remove duplicated molecules** +## **Remove duplicated molecules** -> Task description +> Remove duplicated molecules > > 1. {% tool [Remove duplicated molecules](toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_remduplicates/openbabel_remDuplicates/3.1.1+galaxy0) %} with the following parameters: -> - {% icon param-file %} *"Molecular input file"*: `out_file1` (output of **Remove beginning** {% icon tool %}) +> - {% icon param-file %} *"Molecular input file"*: (output of **Remove beginning** {% icon tool %}) > - *"Select descriptor for molecule comparison"*: `Canonical SMILES` > -> ***TODO***: *Check parameter descriptions* -> -> ***TODO***: *Consider adding a comment or tip box* -> > > short description > > -> > A comment about the tool or something else. This box can also be in the main text +> > For the downstream analysis deduplicated molecules are not required. Especially short, hybrid or uncompleted cluster can produce short molecular structures, that appear multiple times in an organisms. These structures can be regarded as artefacts and could probably be removed as well. > {: .comment} > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* - -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} +## Generate fingerprints for the predicted secondary metabolites and the target database with **Molecule to fingerprint** - -## Sub-step with **Molecule to fingerprint** +Various molecular fingerprint options can be used to convert the compounds. Details about molecular fingerprint can be found in {% cite muegge_overview_2016 %} and {% cite capecchi_one_2020 %}. > Task description > +> > 1. {% tool [Molecule to fingerprint](toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/1.5) %} with the following parameters: -> - {% icon param-file %} *"Molecule file"*: `output` (Input dataset) +> - {% icon param-file %} *"Molecule file"*: (output of **Remove duplicated molecules** {% icon tool %}) > - *"Type of fingerprint"*: `Open Babel FP2 fingerprints` > -> ***TODO***: *Check parameter descriptions* -> -> ***TODO***: *Consider adding a comment or tip box* +> 2. {% tool [Molecule to fingerprint](toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/1.5) %} with the following parameters: +> - {% icon param-file %} *"Molecule file"*: `output` (MIBiG_compounds_3.0.sdf) +> - *"Type of fingerprint"*: `Open Babel FP2 fingerprints` > -> > short description +> > Be consitent > > -> > A comment about the tool or something else. This box can also be in the main text +> > A major application of molecular fingerprints is to determine the similarity of compounds. For the downstream tool +> > {% tool [Similarity Search](toolshed.g2.bx.psu.edu/repos/bgruening/simsearch/ctb_simsearch/0.2) %} it is **important** that the same fingerprint are used for the query and target compounds! > {: .comment} > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* +Now that we have converted our compounds into molecular fingerprints, we can compare them to find the closest match between our prediction and the target database. -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} - -## Sub-step with **Molecule to fingerprint** +## Compare prediction with target DB using **Similarity Search** > Task description > -> 1. {% tool [Molecule to fingerprint](toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/1.5) %} with the following parameters: -> - {% icon param-file %} *"Molecule file"*: `outfile` (output of **Remove duplicated molecules** {% icon tool %}) -> - *"Type of fingerprint"*: `Open Babel FP2 fingerprints` -> -> ***TODO***: *Check parameter descriptions* -> -> ***TODO***: *Consider adding a comment or tip box* -> -> > short description -> > -> > A comment about the tool or something else. This box can also be in the main text -> {: .comment} +> 1. {% tool [Similarity Search](toolshed.g2.bx.psu.edu/repos/bgruening/simsearch/ctb_simsearch/0.2) %} with the following parameters: +> - *"Subject database/sequences"*: `Chemfp fingerprint file` +> - *"Query Mode"*: `Query molecules are stores in a separate file` +> - {% icon param-file %} *"Query molecules"*: (output of **Molecule to fingerprint** for `MIBiG_compounds_3.0.sdf` {% icon tool %}) +> - {% icon param-file %} *"Target molecules"*: (output of **Molecule to fingerprint** from **Remove duplicated molecules** {% icon tool %}) +> - *"select the k nearest neighbors"*: `1` > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} +## Determine the novelty of the compounds using **Natural Product** likeness calculator -## Sub-step with **Natural Product** +Normally, this tool allows to estimate how similar any kind of compound is to a natural product. +In our case we know that the compounds are natural compounds. However, by comparing to a large source of known +natural products we can estimate the novelty of our predicted structure. This could for example be used to +mine metagenomic datasets for likely sources of uncharacterized molecular scaffolds. > Task description > > 1. {% tool [Natural Product](toolshed.g2.bx.psu.edu/repos/bgruening/natural_product_likeness/ctb_np-likeness-calculator/2.1) %} with the following parameters: -> - {% icon param-file %} *"Molecule file"*: `outfile` (output of **Remove duplicated molecules** {% icon tool %}) -> -> ***TODO***: *Check parameter descriptions* +> - {% icon param-file %} *"Molecule file"*: (output of **Remove duplicated molecules** {% icon tool %}) > -> ***TODO***: *Consider adding a comment or tip box* -> -> > short description -> > -> > A comment about the tool or something else. This box can also be in the main text -> {: .comment} > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* +## Check **Drug-likeness** of the predicted compounds -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} +Estimates the drug-likeness of molecules, based on eight commonly used molecular properties, and reports a score between 0 (all properties unfavourable) to 1 (all properties favourable). Two possible methods to weight the features are available (QEDw,mo, QEDw,max), as well as an option to leave features unweighted (QEDw,u). -## Sub-step with **Drug-likeness** +The eight properties used are: molecular weight (MW), octanol–water partition coefficient (ALOGP), number of hydrogen bond donors (HBDs), number of hydrogen bond acceptors (HBAs), molecular polar surface area (PSA), number of rotatable bonds (ROTBs), number of aromatic rings (AROMs) and number of structural alerts (ALERTS). > Task description > > 1. {% tool [Drug-likeness](toolshed.g2.bx.psu.edu/repos/bgruening/qed/ctb_silicos_qed/2021.03.4+galaxy0) %} with the following parameters: -> - {% icon param-file %} *"Molecule data in SDF or SMILES format"*: `outfile` (output of **Remove duplicated molecules** {% icon tool %}) -> -> ***TODO***: *Check parameter descriptions* -> -> ***TODO***: *Consider adding a comment or tip box* -> -> > short description -> > -> > A comment about the tool or something else. This box can also be in the main text -> {: .comment} -> -{: .hands_on} - -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* - -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} - -## Sub-step with **Similarity Search** - -> Task description -> -> 1. {% tool [Similarity Search](toolshed.g2.bx.psu.edu/repos/bgruening/simsearch/ctb_simsearch/0.2) %} with the following parameters: -> - *"Subject database/sequences"*: `Chemfp fingerprint file` -> - *"Query Mode"*: `Query molecules are stores in a separate file` -> - {% icon param-file %} *"Target molecules"*: `outfile` (output of **Molecule to fingerprint** {% icon tool %}) -> - *"select the k nearest neighbors"*: `1` -> -> ***TODO***: *Check parameter descriptions* -> -> ***TODO***: *Consider adding a comment or tip box* -> -> > short description -> > -> > A comment about the tool or something else. This box can also be in the main text -> {: .comment} +> - {% icon param-file %} *"Molecule data in SDF or SMILES format"*: (output of **Remove duplicated molecules** {% icon tool %}) > {: .hands_on} -***TODO***: *Consider adding a question to test the learners understanding of the previous exercise* - -> -> -> 1. Question1? -> 2. Question2? -> -> > -> > -> > 1. Answer for question1 -> > 2. Answer for question2 -> > -> {: .solution} -> -{: .question} - - -## Re-arrange - -To create the template, each step of the workflow had its own subsection. - -***TODO***: *Re-arrange the generated subsections into sections or other subsections. -Consider merging some hands-on boxes to have a meaningful flow of the analyses* - # Conclusion -Sum up the tutorial and the key takeaways here. We encourage adding an overview image of the -pipeline used. \ No newline at end of file +In this simple use case the combination of BGC prediction software and cheminformatics was used to detect and characterize novel secondary metabolites.