Cheminformatics - XChem combined
Version 1

Workflow Type: Galaxy

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


ID Name Description Type
0_Input Dataset n/a n/a File
1_Input Dataset n/a n/a File
2_Input Dataset Collection n/a n/a File
3_Input Dataset n/a n/a File


ID Name Description
4_XChem Docking
5_XChem TransFS Scoring
6_XChem SuCOS Scoring
help Creators and Submitter
  • Tim Dudgeon
  • Simon Bray
  • Gianmauro Cuccuru
  • Björn Grüning
  • Rachael Skyner
  • Jack Scantlebury
  • Susan Leung
  • Frank von Delft

Views: 3101   Downloads: 45

Created: 10th Apr 2020 at 16:02

Last used: 17th Sep 2021 at 01:57

help Tags
help Attributions


Version History

Version 1 Created 10th Apr 2020 at 16:02 by Bert Droesbeke

No revision comments

Related items

Powered by
Copyright © 2008 - 2021 The University of Manchester and HITS gGmbH