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 https://covid19.galaxyproject.org/cheminformatics/

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Inputs

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

Steps

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

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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Additional credit

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

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Views: 20113   Downloads: 254

Created: 10th Apr 2020 at 16:02

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