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/
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 |

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Views: 1004 Downloads: 35
Created: 10th Apr 2020 at 16:02
Last used: 27th Jan 2021 at 11:06


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