usecasehitident
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usecasehitident [2013/10/09 08:38] – created rkiss | usecasehitident [2013/10/09 08:39] – rkiss | ||
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You can identify new inhibitors/ | You can identify new inhibitors/ | ||
- | == A) Structure-based virtual | + | **__[[usecasestrbased|Structure-based virtual |
- | Structure-based virtual screening | + | **__[[usecaseligbased|Ligand-based virtual screening |
- | 1. Go to **[[https:// | ||
- | 2. Select the input collection if other than all **[[purchasable|Purchasable compounds]]** of the Mcule database | + | ====== Ligand-based virtual |
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- | 3. The loaded template workflow includes a number of individual workflow steps that will be executed sequentially on the input collection. Detailed description of the available workflow steps can be found **[[tools|HERE]]**. | + | |
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- | 4. RUN | + | |
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- | go back and change pm-s and see the results | + | |
- | output collection size | + | |
- | sampler | + | |
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- | **__[[usecases|Go back to use cases >> | + | |
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- | == B) Ligand-based virtual | + | |
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). | ||
**__[[usecases|Go back to use cases >> | **__[[usecases|Go back to use cases >> |
usecasehitident.txt · Last modified: 2014/01/01 15:49 by flack