usecaseligbased
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usecaseligbased [2013/10/09 09:48] – rkiss | usecaseligbased [2013/10/11 08:39] – rkiss | ||
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Ligand-based virtual screening does not utilize the 3D structure of the target when searching for new hits. Instead, it is based on the structure of a reference ligand (endogenous ligand, known inhibitor, etc.) that binds to a target and/or exhibits some beneficial effect. In ligand-based virtual screening, compounds are typically ranked based on the similarity to the reference ligand (query). | Ligand-based virtual screening does not utilize the 3D structure of the target when searching for new hits. Instead, it is based on the structure of a reference ligand (endogenous ligand, known inhibitor, etc.) that binds to a target and/or exhibits some beneficial effect. In ligand-based virtual screening, compounds are typically ranked based on the similarity to the reference ligand (query). | ||
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2. Select the input collection if other than all **[[purchasable|Purchasable compounds]]** of the Mcule database | 2. Select the input collection if other than all **[[purchasable|Purchasable compounds]]** of the Mcule database | ||
- | 3. The loaded template workflow includes a number of individual workflow steps that will be executed sequentially on the input collection. You can make adjustment in the parameters of the individual workflow steps. Detailed description of the available workflow steps and their parameters can be found **[[tools|HERE]]**. | + | 3. The loaded template workflow includes a number of individual workflow steps that will be executed sequentially on the input collection. You can adjust |
4. Specify your query for the **[[similaritysearch|" | 4. Specify your query for the **[[similaritysearch|" | ||
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6. You can also add new workflow steps by clicking on the **"ADD WORKFLOW STEP" | 6. You can also add new workflow steps by clicking on the **"ADD WORKFLOW STEP" | ||
- | 7. After finalizing your workflow, you can set the **" | + | 7. After finalizing your workflow, you can set the **" |
- | 8. Click on " | + | 8. Click on **" |
9. Results will be generated and displayed on-the-fly | 9. Results will be generated and displayed on-the-fly | ||
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10. After the calculation is finished, the hits will be ranked by the last workflow step (if you did not add new steps to the template workflow, they will be rank ordered by the similarity scores) | 10. After the calculation is finished, the hits will be ranked by the last workflow step (if you did not add new steps to the template workflow, they will be rank ordered by the similarity scores) | ||
- | 11. You can request quote for any of the hits by clicking on the orange **" | + | 11. You can request quote for any of the hits by clicking on the orange **" |
**__[[usecases|Go back to use cases >> | **__[[usecases|Go back to use cases >> |
usecaseligbased.txt · Last modified: 2014/01/01 15:50 by flack