hitidentification
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hitidentification [2013/10/11 12:16] – [HIT IDENTIFICATION] rkiss | hitidentification [2014/01/01 15:25] – [CUSTOM WORKFLOW] flack | ||
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- | You can identify new inhibitors/ | + | You can identify new inhibitors/ |
===== STRUCTURE-BASED VIRTUAL SCREEN ===== | ===== 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. | 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. | ||
- | **[[usecasestrbased|Structure-based virtual screening tutorial | + | **[[usecasestrbased|Structure-based virtual screening tutorial |
- | + | ||
- | **[[tools|List of available workflow steps >>]]** | + | |
+ | **[[tools|List of available workflow steps »]]** | ||
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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). | ||
- | **[[usecaseligbased|Ligand-based virtual screening tutorial | + | **[[usecaseligbased|Ligand-based virtual screening tutorial |
- | + | ||
- | **[[tools|List of available workflow steps >>]]** | + | |
+ | **[[tools|List of available workflow steps »]]** | ||
===== DIVERSE LIBRARY SELECTION ===== | ===== DIVERSE LIBRARY SELECTION ===== | ||
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**[[tools|List of available workflow steps >> | **[[tools|List of available workflow steps >> | ||
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===== CUSTOM WORKFLOW ===== | ===== CUSTOM WORKFLOW ===== | ||
You can also build your own workflows for virtual screening, library design or other purposes by putting together molecular modeling tools like LEGO bricks in the **[[https:// | You can also build your own workflows for virtual screening, library design or other purposes by putting together molecular modeling tools like LEGO bricks in the **[[https:// | ||
- | **[[screen|Learn more about the Workflow Builder | + | **[[screen|Learn more about the Workflow Builder |
- | **[[tools|List of available workflow steps >>]]** | + | **[[tools|List of available workflow steps »]]** |
hitidentification.txt · Last modified: 2014/02/26 13:22 by rkiss