Workflows

What is a Workflow?
738 Workflows visible to you, out of a total of 793
Stable

Generate possible metabolic routes for the production of a target molecule in an organism of choice

Type: Galaxy

Creator: Melchior du Lac

Submitter: Melchior du Lac

Stable

This workflow converts the top-ranking predicted pathways from the "RetroSynthesis" and "Pathway Analysis" workflows to plasmids intended to be expressed in the specified organism

Type: Galaxy

Creator: Melchior du Lac

Submitter: Melchior du Lac

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

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

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

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

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

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

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

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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