Workflow Type: Galaxy
Open
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 |
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0_Input Dataset | n/a | n/a |
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1_Input Dataset | n/a | n/a |
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2_Input Dataset Collection | n/a | n/a |
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3_Input Dataset | n/a | n/a |
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Steps
ID | Name | Description |
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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
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Creators and Submitter
Creators
Not specifiedAdditional credit
Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft
Submitter
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Views: 25177 Downloads: 761 Runs: 0
Created: 10th Apr 2020 at 16:02
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