Cheminformatics - XChem combined Version 1
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Run on usegalaxy.euThis 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/
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 |
Creators and Submitter
Views: 1161 Downloads: 37
Created: 10th Apr 2020 at 16:02
Last used: 19th Apr 2021 at 15:53
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Version History
Version 1 Created 10th Apr 2020 at 16:02 by Bert Droesbeke
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https://orcid.org/0000-0003-0522-5674
The goal of COVID-19-Biohackathon 2020 (COVID-19-BH20) is to develop and gather computational tools that can be useful for studying the biology of the virus and the disease.
The COVID-19 Programme in Workflow Hub aims to gather workflows for the analysis of COVID-19 molecular biology data and their metadata. In this programme, all workflows and their metadata will be curated and made interoperable, reusable and reproducible. All workflows and their metadata will be easily accessible to everyone
...
Teams: Connor Lab, GalaxyProject SARS-CoV-2, InSaFLU, nf-core viralrecon, CWL workflow SARS-CoV-2, V-Pipe, Test team
Web page: https://github.com/virtual-biohackathons/covid-19-bh20
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
