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Items tagged with "metabolome" (7)

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Packs (1)
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Avatar Fr Thomas Duigou
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Pack Pack #4 - Metabolome completion and metabolomics


Created: 2017-06-30 16:36:44 | Last updated: 2017-12-19 10:22:42

This pack provides part of the supporting material for:Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017. https://doi.org/10.1186/s13321-017-0252-9The pack contains (i) the RetroPath2.0-Mods-metabolomics workflow as well as (ii) all the associated data for the metabolome completion use case (see the main text for details, section 2.4 Metabolome completion and metabolo...

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Workflows (6)
SPARQL
Uploader
4506?size=60x60 Nl Egon Willighagen

Workflow List all Metabolites in WikiPathways (1)

 Looks up all metabolites in WikiPathways using its SPARQL end point.

Created: 2013-03-08 | Last updated: 2013-03-08

Credits: User Egon Willighagen

SPARQL
Uploader
4506?size=60x60 Nl Egon Willighagen

Workflow List all sources from which metabolite ide... (1)

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 List all sources from which metabolite identifiers are used, sorted by use.

Created: 2013-03-08

Credits: User Egon Willighagen

SPARQL
Uploader
4506?size=60x60 Nl Egon Willighagen

Workflow List all Kegg identifiers used for metabol... (1)

 List all Kegg identifiers used for metabolites in Wikipathways, using the SPARQL end point.

Created: 2013-03-08

Credits: User Egon Willighagen

SPARQL
Uploader
4506?size=60x60 Nl Egon Willighagen

Workflow List all human metabolites in Wikipathways (1)

 List all human metabolites in Wikipathways, using the SPARQL end point.

Created: 2013-03-08

Credits: User Egon Willighagen

KNIME
Uploader
Avatar Fr Thomas Duigou

Workflow RetroPath2.0 - a retrosynthesis workflow w... (15)

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The RetroPath2.0 workflow build a reaction network from a set of source compounds to a set of sink compounds.When applied in a retrosynthetic fashion, the source is composed of the target compounds and the sink is composed of the available reactants (for instance in the context of metabolic engineering the sink is the set of native metabolites of a chassis strain). From amongst all the chemical reactions generated using RetroPath2.0 (in the retrosynthetic way), only a subset may effectively l...

Created: 2017-05-24 | Last updated: 2022-02-24

Credits: User Thomas Duigou User Baudoin Delépine Network-member BioRetroSynth

KNIME
Uploader
Avatar Fr Thomas Duigou

Workflow RetroPath2.0-Mods-metabolomics (2)

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Set of workflows for the "Metabolome completion and metabolomics" use case:1) Produces a list of molecules using a user defined set of rules (RetroPath2.0 workflow).2) Takes as input the products generated by RetroPath2.0 and prepare the files to be read by OpenMS nodes.3) The last workflow finally searches for each produced compound the corresponding peak in some MS spectra.See [1] for details. How to useSee instructions embedded in the workflow.Usage specificationsThe workflo...

Created: 2017-06-30 | Last updated: 2018-11-14

Credits: User Thomas Duigou Network-member BioRetroSynth

Attributions: Workflow RetroPath2.0 - a retrosynthesis workflow with tutorial and example data

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Non-Information Resource URI: http://www.myexperiment.org/tags/3727


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