Virtual screening of the SARS-CoV-2 main protease with rDock and pose scoring
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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
master4655fea
4.0 (earliest) Created 25th Jun 2024 at 10:55 by Helena Rasche
Added/updated 4 files
Frozen
4.0d02253d
Creators and Submitter
Views: 417 Downloads: 141
Created: 25th Jun 2024 at 10:55
Last updated: 25th Jun 2024 at 10:55
AttributionsNone
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https://orcid.org/0000-0001-9760-8992
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