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/

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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
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Creators
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Additional credit

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

Submitter
License
Activity

Views: 2807   Downloads: 294

Created: 10th Apr 2020 at 15:25

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Total size: 10 KB
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