usecases
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- | **__[[ordsingle|Ordering a single compounds | + | - **[[usecasehitident|IDENTIFY NEW HITS FOR YOUR TARGET |
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- | **__[[ordmculelist|Ordering a list of compounds from mcule ID list >>]]__** | + | |
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- | **__[[ordlist|Ordering a list of compounds | + | |
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- | **__[[ordancat|Order analogs from catalogs (hit expansion) | + | |
- | + | - **[[usecaseprefilter|PREFILTER THE MCULE DATABASE | |
- | **__[[usecasedownload|Download the Mcule database and come back for ordering | + | - **[[usecasedownloadsubset|DOWNLOAD A SUBSET OF THE MCULE DATABASE |
- | + | - **[[inhouseext|EXTEND YOUR IN-HOUSE COMPOUND DECK >> | |
- | **__[[usecaseprefilter|Prefilter the Mcule database | + | |
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- | **__[[usecasedownloadsubset|Download a subset of the Mcule database | + | |
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- | **__[[inhouseext|Extend your in-house compound deck >> | + | |
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- | **__[[opthitlead|Optimize hits and leads >> | + | |
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- | ==== Hit identification ==== | + | |
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- | [[http:// | + | |
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- | You can identify new inhibitors/ | + | |
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- | == A) Structure-based virtual screen == | + | |
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- | Structure-based virtual screening utilizes the 3D structure of the target when searching for new hits. During the screening, predicted 3D structures of small molecules are fitted into the binding site of the experimentally determined or modeled 3D structure of the target (docking calculation). The 3D structures of thousands of large macromolecules have been already determined by X-ray crystallography or NMR spectroscopy and can be easily selected or uploaded in Mcule. Small molecules predicted to form critical interactions with the target get better (more negative) docking scores and are ranked higher. | + | |
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- | 1. Go to **[[https:// | + | |
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- | 2. Select the input collection if other than all **[[purchasable|Purchasable compounds]]** of the Mcule database | + | |
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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 screen == | + | |
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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). | + | |
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- | **__[[usecases|Go back to use cases >>]]__** | + |
usecases.txt · Last modified: 2014/01/01 15:23 by flack