Workflows

These workflows are associated with Protein target prediction of a bioactive ligand with Align-it and ePharmaLib

To use these workflows in Galaxy you can either click the links to download the workflows, or you can right-click and copy the link to the workflow which can be used in the Galaxy form to import workflows.

Zauberkugel
Aurélien F. A. Moumbock, Albert-Ludwigs-Universität Freiburg

Last updated Feb 15, 2022

Launch in Tutorial Mode
License: MIT
Tests: ❌ Results: Not yet automated

Download Galaxy Workflow.ga Galaxy France Galaxy Main Galaxy Europe Galaxy Australia Import to another server (≥23.0+ only!) 
flowchart TD
  0["ℹ️ Input Dataset\nQuery ligand"];
  style 0 stroke:#2c3143,stroke-width:4px;
  1["ℹ️ Input Dataset\nPharmacophore library"];
  style 1 stroke:#2c3143,stroke-width:4px;
  2["Ligand ionization state generation"];
  0 -->|output| 2;
  3["Splitting ePharmaLib into individual pharmacophores"];
  1 -->|output| 3;
  4[" Low-energy ligand conformer search"];
  2 -->|outfile| 4;
  5["Pharmacophore alignment"];
  4 -->|outfile| 5;
  3 -->|list_output_generic| 5;
  6["Concatenating the pharmacophore alignment scores"];
  5 -->|score_result_file| 6;
  7["Ranking the predicted protein targets according to the Tversky index 10th column"];
  6 -->|out_file1| 7;

Importing into Galaxy

Below are the instructions for importing these workflows directly into your Galaxy server of choice to start using them!
Hands-on: Importing a workflow
  • Click on Workflow on the top menu bar of Galaxy. You will see a list of all your workflows.
  • Click on Import at the top-right of the screen
  • Provide your workflow
    • Option 1: Paste the URL of the workflow into the box labelled “Archived Workflow URL”
    • Option 2: Upload the workflow file in the box labelled “Archived Workflow File”
  • Click the Import workflow button

Below is a short video demonstrating how to import a workflow from GitHub using this procedure: