hitidentification
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hitidentification [2014/01/01 15:25] – [CUSTOM WORKFLOW] flack | hitidentification [2014/02/26 12:38] – [WORKFLOW VALIDATION] rkiss | ||
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====== HIT IDENTIFICATION ====== | ====== HIT IDENTIFICATION ====== | ||
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You can identify new inhibitors/ | You can identify new inhibitors/ | ||
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In Mcule, the input of a structure- or ligand-based virtual screen can be any molecule collection. You can run the virtual screen on the whole Mcule database (over 5 million compounds), but you can also prepare a subset and prefilter the database by different properties and diversity. Running virtual screens on a smaller, properly designed, diverse subset of the full database typically samples the full database sufficiently (finds most chemical scaffolds) and spares time and resources at the same time. The resulting libraries can be also exported and processed further in-house if needed. | In Mcule, the input of a structure- or ligand-based virtual screen can be any molecule collection. You can run the virtual screen on the whole Mcule database (over 5 million compounds), but you can also prepare a subset and prefilter the database by different properties and diversity. Running virtual screens on a smaller, properly designed, diverse subset of the full database typically samples the full database sufficiently (finds most chemical scaffolds) and spares time and resources at the same time. The resulting libraries can be also exported and processed further in-house if needed. | ||
- | **[[usecaseprefilter|Diverse library design tutorial | + | **[[usecaseprefilter|Diverse library design tutorial |
- | **[[tools|List of available workflow steps >>]]** | + | **[[tools|List of available workflow steps »]]** |
===== CUSTOM WORKFLOW ===== | ===== CUSTOM WORKFLOW ===== | ||
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**[[tools|List of available workflow steps »]]** | **[[tools|List of available workflow steps »]]** | ||
+ | ===== WORKFLOW VALIDATION ===== | ||
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+ | If you have a workflow and you are planning to execute it on a large dataset, it is suggested to test the efficiency of the workflow. A virtual screening workflow, for example, can be tested using known reference ligands and " | ||
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+ | **[[workflowvalid|Learn more about Workflow Validation »]]** | ||
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hitidentification.txt · Last modified: 2014/02/26 13:22 by rkiss