Data management in Medicinal Chemistry workflow 0.0
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Run on GalaxyWorkflow includes data import, format conversion and some basic medicinal chemistry analyses.
Associated Tutorial
This workflows is part of the tutorial Data management in Medicinal Chemistry, available in the GTN
Features
- Includes Galaxy Workflow Tests
Thanks to...
Workflow Author(s): Julia Jakiela
Tutorial Author(s): Julia Jakiela, Katarzyna Kamieniecka, Krzysztof Poterlowicz
Grants(s): DASH UK
Inputs
| ID | Name | Description | Type |
|---|---|---|---|
| Benzenesulfonyl chloride | #main/Benzenesulfonyl chloride | First input molecule |
|
| Ethylamine | #main/Ethylamine | Second input molecule |
|
Steps
| ID | Name | Description |
|---|---|---|
| 2 | Compound conversion | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/3.1.1+galaxy0 |
| 3 | Search ChEMBL database | toolshed.g2.bx.psu.edu/repos/bgruening/chembl/chembl/0.10.1+galaxy4 |
| 4 | Search ChEMBL database | toolshed.g2.bx.psu.edu/repos/bgruening/chembl/chembl/0.10.1+galaxy4 |
| 5 | Compound conversion | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/3.1.1+galaxy0 |
| 6 | Reaction maker | toolshed.g2.bx.psu.edu/repos/bgruening/ctb_im_rxn_maker/ctb_im_rxn_maker/1.1.4+galaxy0 |
| 7 | Visualisation | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_svg_depiction/openbabel_svg_depiction/3.1.1+galaxy0 |
| 8 | Drug-likeness | toolshed.g2.bx.psu.edu/repos/bgruening/qed/ctb_silicos_qed/2021.03.4+galaxy0 |
Outputs
| ID | Name | Description | Type |
|---|---|---|---|
| Benzenesulfonyl chloride SDF | #main/Benzenesulfonyl chloride SDF | n/a |
|
| Drug-likeness of product molecule | #main/Drug-likeness of product molecule | n/a |
|
| Ethylamine SDF | #main/Ethylamine SDF | n/a |
|
| Lipinski substructures from ChEMBL database | #main/Lipinski substructures from ChEMBL database | n/a |
|
| Reaction maker logfile | #main/Reaction maker logfile | n/a |
|
| Reaction product | #main/Reaction product | n/a |
|
| Substructures from ChEMBL database | #main/Substructures from ChEMBL database | n/a |
|
| Visualisation of reaction product | #main/Visualisation of reaction product | n/a |
|
Version History
master
Creators and Submitter
Views: 230 Downloads: 30 Runs: 0
Created: 2nd Jun 2025 at 11:00
AttributionsNone
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Organizations: Galaxy
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