Cheminformatics - Active site generation
Version 1

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
#main/Mpro-x0195_0_apo-desolv_pdb n/a n/a File
#main/hits_frankenstein_17_sdf n/a n/a File

Steps

ID Name Description
#main/2_Compound conversion
#main/3_rDock cavity definition
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: 540   Downloads: 36

Created: 10th Apr 2020 at 15:25

Last used: 23rd Jun 2021 at 12:59

help Tags
help Attributions

None

Version History

Version 1 Created 10th Apr 2020 at 15:25 by Bert Droesbeke

No revision comments

Related items

Powered by
(v.1.11.0-rc1)
Copyright © 2008 - 2021 The University of Manchester and HITS gGmbH