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add some small changes and the all-in-one workfow
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bgruening committed Mar 27, 2020
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13 changes: 7 additions & 6 deletions cheminformatics/4-Scoring/README.md
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Expand Up @@ -28,12 +28,13 @@ A Galaxy workspace (history) containing the most current analysis can be importe

The publicly accessible [TransFS scoring workflow](https://usegalaxy.eu/u/sbray/w/mpro-transfs-scoring) and [SuCOS scoring workflow](https://usegalaxy.eu/u/sbray/w/mpro-sucos-scoring) can be downloaded and installed on any Galaxy instance. They contain version information for all tools used in this analysis.

<p align="center">
TransFS scoring
<a href="https://usegalaxy.eu/u/sbray/w/mpro-transfs-scoring"> <img src="./w-transFS-scoring.png" alt="Workflow transFS scoring" /></a> &nbsp;
SuCOS scoring
<a href="https://usegalaxy.eu/u/sbray/w/mpro-sucos-scoring"> <img src="./w-SuCOS-scoring.png" alt="Workflow SuCOS scoring" /></a> &nbsp;
</p>
| Scoring workfows |
|----------------|
|![](./w-transFS-scoring.png) |
| TransFS scoring workflow [![Galaxy workflow](https://img.shields.io/static/v1?label=workflow&message=run&color=blue)](https://usegalaxy.eu/u/sbray/w/mpro-transfs-scoring)|
|![](./w-SuCOS-scoring.png)|
| SuCOS scoring workflow [![Galaxy workflow](https://img.shields.io/static/v1?label=workflow&message=run&color=blue)](https://usegalaxy.eu/u/sbray/w/mpro-sucos-scoring) |


## References

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8 changes: 8 additions & 0 deletions cheminformatics/README.md
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Expand Up @@ -64,6 +64,14 @@ together with the workflows used for data generation, and we are working to prov
## Training
We have published a [tutorial](https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/covid19-docking/tutorial.html), as part of the [Galaxy Training Network](https://galaxyproject.org/teach/gtn/), describing how to perform a small-scale version of this analysis on the European Galaxy server. It also acts as a more detailed version of the documentation on this site.

## Galaxy workflow

| All in one virtual screening workflow |
|----------------|
|![](./img/all_in_one_workflow.png) |

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@dannon

dannon Mar 27, 2020

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@bgruening Looks like this image is missing?

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@bgruening

bgruening Mar 27, 2020

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fixed, sorry

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@dannon

dannon Mar 27, 2020

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No worries, thanks!

| This workflows contains all steps as sub-workflows. Please refere to the sub-pages for deteailed informations.<br/> [![Galaxy workflow](https://img.shields.io/static/v1?label=workflow&message=run&color=blue)](https://usegalaxy.eu/u/timdudgeon/w/xchem-combined)|


## Future work
Having identified promising candidate ligands, we are now looking for funding to purchase compounds as a basis for further experimental study.

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