Cheminformatics - Active site generation
Version 1

Workflow Type: Galaxy

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/

Inputs

ID Name Description Type
Mpro-x0195_0_apo-desolv_pdb n/a n/a
  • File
hits_frankenstein_17_sdf n/a n/a
  • File

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


Open master 43760d6
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
Activity

Views: 1455   Downloads: 54

Created: 10th Apr 2020 at 15:25

Last used: 28th Nov 2022 at 18:49

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Total size: 10 KB
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