Cheminformatics - XChem combined
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This workflow is used for the virtual screening of the SARS-CoV-2 main protease (de.NBI-cloud, STFC). It includes Charge enumeration, Generation of 3D conformations, Preparation of active site for docking using rDock, Docking, Scoring and Selection of compounds available. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

SEEK ID: https://workflowhub.eu/workflows/18?version=1

Inputs

ID Name Description Type
0_Input Dataset n/a n/a File
1_Input Dataset n/a n/a File
2_Input Dataset Collection n/a n/a File
3_Input Dataset n/a n/a File

Steps

ID Name Description
4_XChem Docking
5_XChem TransFS Scoring
6_XChem SuCOS Scoring
help Creators and Submitter
Creators
  • Tim Dudgeon
  • Simon Bray
  • Gianmauro Cuccuru
  • Björn Grüning
  • Rachael Skyner
  • Jack Scantlebury
  • Susan Leung
  • Frank von Delft
Submitter
License
MIT License
Activity

Views: 1004   Downloads: 35

Created: 10th Apr 2020 at 16:02

Last used: 27th Jan 2021 at 11:06

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GalaxyProject SARS-CoV-2

Ongoing analysis of COVID-19 using Galaxy, BioConda and public research infrastructures https://covid19.galaxyproject.org

Space: COVID-19 Biohackathon

Public web page: https://github.com/galaxyproject/SARS-CoV-2

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