Workflows

What is a Workflow?
736 Workflows visible to you, out of a total of 791
Pathway Analysis
Stable

Given a set of pathways generated by RetroPath2.0, this workflow informs the user as to the theoretically best performing ones based on four criteria: FBA, thermodynamic feasibility, length of the pathway, and reaction rule score.

Type: Galaxy

Creator: Melchior du Lac

Submitter: Melchior du Lac

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Cheminformatics - XChem combined

This workflow is used for the virtual screening of the SARS-CoV-2 main protease (de.NBI-cloud, STFC). It includes Charge enumeration, Generation of 3D conformations, Preparation of active site for docking using rDock, Docking, Scoring and Selection of compounds available. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

Type: Galaxy

Creator: Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft

Submitter: Bert Droesbeke

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Cheminformatics - Filter results

This workflow combines SDF files from all fragments into a single dataset and filters to include only the lowest (best) scoring pose for each compound. This file of optimal poses for all ligands is used to compare to a database of Enamine and Chemspace compounds to select the best scoring 500 matches. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

Type: Galaxy

Creator: Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft

Submitter: Bert Droesbeke

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Cheminformatics - TransFS scoring

This workflow generates binding scores that correlate well with binding affinities using an additional tool TransFS, developed at Oxford University. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

Type: Galaxy

Creator: Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft

Submitter: Bert Droesbeke

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Cheminformatics - SuCOS scoring

This workflow generates binding scores that correlate well with binding affinities using an additional tool SuCOS Max, developed at Oxford University. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

Type: Galaxy

Creator: Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft

Submitter: Bert Droesbeke

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Cheminformatics - Docking

Docking performed by rDock using as 3 different kind of inputs. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

Type: Galaxy

Creator: Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft

Submitter: Bert Droesbeke

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Cheminformatics - Active site generation

This workflow generates a file describing the active site of the protein for each of the fragment screening crystal structures using rDock s rbcavity. It also creates a single hybrid molecule that contains all the ligands - the "frankenstein" ligand. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

Type: Galaxy

Creator: Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft

Submitter: Bert Droesbeke

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Cheminformatics - Enumerate ligands for docking

This workflow is used form the preparation of protein and ligands for docking. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

Type: Galaxy

Creator: Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft

Submitter: Bert Droesbeke

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Genomics - Recombination and selection analysis

This workflow employs a recombination detection algorithm (GARD) developed by Kosakovsky Pond et al. and implemented in the hyphy package. More info can be found at https://covid19.galaxyproject.org/genomics/

Type: Galaxy

Creator: Dannon Baker, Marius van den Beek, Dave Bouvier, John Chilton, Nate Coraor, Frederik Coppens, Bert Droesbeke, Ignacio Eguinoa, Simon Gladman, Björn Grüning, Delphine Larivière, Gildas Le Corguillé, Andrew Lonie, Nicholas Keener, Sergei Kosakovsky Pond, Wolfgang Maier, Anton Nekrutenko, James Taylor, Steven Weaver

Submitter: Bert Droesbeke

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Genomics - Analysis of S-protein polymorphism

Analysis of S-protein polymorphism. This workflow includes: obtaining coding sequences of S proteins from a diverse group of coronaviruses and generating amino acid alignments to assess conservation of the polymorphic location. More info can be found at https://covid19.galaxyproject.org/genomics/

Type: Galaxy

Creator: Dannon Baker, Marius van den Beek, Dave Bouvier, John Chilton, Nate Coraor, Frederik Coppens, Bert Droesbeke, Ignacio Eguinoa, Simon Gladman, Björn Grüning, Delphine Larivière, Gildas Le Corguillé, Andrew Lonie, Nicholas Keener, Sergei Kosakovsky Pond, Wolfgang Maier, Anton Nekrutenko, James Taylor, Steven Weaver

Submitter: Bert Droesbeke

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