Workflow Type: Galaxy
Open
This workflow generates a file describing the active site of the protein for each of the fragment screening crystal structures using rDock s rbcavity. It also creates a single hybrid molecule that contains all the ligands - the "frankenstein" ligand. More info can be found at https://covid19.galaxyproject.org/cheminformatics/
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Inputs
ID | Name | Description | Type |
---|---|---|---|
Mpro-x0195_0_apo-desolv_pdb | n/a | n/a |
|
hits_frankenstein_17_sdf | n/a | n/a |
|
Steps
ID | Name | Description |
---|---|---|
2_Compound conversion | n/a | n/a |
3_rDock cavity definition | n/a | n/a |
Version History
Version 1 (earliest) Created 10th Apr 2020 at 15:25 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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Created: 10th Apr 2020 at 15:25
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