Cheminformatics - XChem combined
Version 1

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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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SEEK ID: https://workflowhub.eu/workflows/18?version=1

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
help Creators and Submitter
Creators
Not specified
Additional credit

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

Submitter
License
MIT License
Activity

Views: 21552   Downloads: 347

Created: 10th Apr 2020 at 16:02

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Total size: 45.2 KB
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