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
Total size: 10 KB
help Creators and Submitter
Creators
  • Tim Dudgeon
  • Simon Bray
  • Gianmauro Cuccuru
  • Björn Grüning
  • Rachael Skyner
  • Jack Scantlebury
  • Susan Leung
  • Frank von Delft
Submitter
License
Activity

Views: 814   Downloads: 44

Created: 10th Apr 2020 at 15:25

Last used: 27th Jan 2022 at 06:15

help Tags
help Attributions

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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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