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 n/a n/a
5_XChem TransFS Scoring n/a n/a
6_XChem SuCOS Scoring n/a n/a
Total size: 45.2 KB
help Creators and Submitter
  • Tim Dudgeon
  • Simon Bray
  • Gianmauro Cuccuru
  • Björn Grüning
  • Rachael Skyner
  • Jack Scantlebury
  • Susan Leung
  • Frank von Delft

Views: 4775   Downloads: 50

Created: 10th Apr 2020 at 16:02

Last used: 21st Jan 2022 at 14:48

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Version History

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

Added/updated 3 files

Open master faee2c9

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