Cheminformatics - Active site generation
Version 1

Workflow Type: Galaxy

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

Click and drag the diagram to pan, double click or use the controls to zoom.


ID Name Description Type
Mpro-x0195_0_apo-desolv_pdb n/a n/a
  • File
hits_frankenstein_17_sdf n/a n/a
  • File


ID Name Description
2_Compound conversion n/a n/a
3_rDock cavity definition n/a n/a

Version History

Version 1 (earliest) Created 10th Apr 2020 at 15:25 by Bert Droesbeke

Added/updated 3 files

Open master 43760d6
help Creators and Submitter
Not specified
Additional credit

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


Views: 3303   Downloads: 440

Created: 10th Apr 2020 at 15:25

help Tags
help Attributions


Total size: 10 KB
Powered by
Copyright © 2008 - 2024 The University of Manchester and HITS gGmbH