Research Object Crate for Cheminformatics - Active site generation

Original URL: https://workflowhub.eu/workflows/13/ro_crate?version=1

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/

Author
Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft
License
MIT

Contents

Main Workflow: Cheminformatics - Active site generation
Size: 5287 bytes
Main Workflow Diagram: Cheminformatics-2-Active_site_generation.svg
Size: 3534 bytes
Main Workflow Description: Cheminformatics-2-Active_site_generation.cwl
Size: 1441 bytes