Workflow Type: Galaxy
Open
Frozen
Virtual screening of the SARS-CoV-2 main protease with rDock and pose scoring
Associated Tutorial
This workflows is part of the tutorial Virtual screening of the SARS-CoV-2 main protease with rDock and pose scoring, available in the GTN
Thanks to...
Tutorial Author(s): Simon Bray
Inputs
ID | Name | Description | Type |
---|---|---|---|
Candidates | #main/Candidates | n/a |
|
Mpro-x0195_0_apo-desolv.pdb | #main/Mpro-x0195_0_apo-desolv.pdb | n/a |
|
hits.sdf | #main/hits.sdf | n/a |
|
Steps
ID | Name | Description |
---|---|---|
3 | Enumerate changes | toolshed.g2.bx.psu.edu/repos/bgruening/enumerate_charges/enumerate_charges/0.1 |
4 | Compound conversion | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/2.4.2.2.0 |
5 | Create Frankenstein ligand | toolshed.g2.bx.psu.edu/repos/bgruening/ctb_frankenstein_ligand/ctb_frankenstein_ligand/0.1.1 |
6 | Compound conversion | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/2.4.2.2.0 |
7 | rDock cavity definition | toolshed.g2.bx.psu.edu/repos/bgruening/rdock_rbcavity/rdock_rbcavity/0.1 |
8 | Split file | toolshed.g2.bx.psu.edu/repos/bgruening/split_file_to_collection/split_file_to_collection/0.4.0 |
9 | rDock docking | toolshed.g2.bx.psu.edu/repos/bgruening/rdock_rbdock/rdock_rbdock/0.1.4 |
10 | Collapse Collection | toolshed.g2.bx.psu.edu/repos/nml/collapse_collections/collapse_dataset/4.2 |
11 | XChem TransFS pose scoring | xchem_pose_scoring |
12 | Max SuCOS score | toolshed.g2.bx.psu.edu/repos/bgruening/sucos_max_score/sucos_max_score/0.2.3 |
Outputs
ID | Name | Description | Type |
---|---|---|---|
_anonymous_output_4 | #main/_anonymous_output_4 | n/a |
|
Version History
3.0 (latest) Created 16th Jul 2024 at 14:05 by Helena Rasche
Added/updated 4 files
Open
master
4655fea
4.0 (earliest) Created 25th Jun 2024 at 10:55 by Helena Rasche
Added/updated 4 files
Frozen
4.0
d02253d
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Views: 183 Downloads: 79
Created: 25th Jun 2024 at 10:55
Last updated: 25th Jun 2024 at 10:55
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