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hitidentification

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hitidentification [2014/01/01 15:25] – [DIVERSE LIBRARY SELECTION] flackhitidentification [2014/02/26 13:22] (current) – [WORKFLOW VALIDATION] rkiss
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 ====== HIT IDENTIFICATION ====== ====== HIT IDENTIFICATION ======
  
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 You can identify new inhibitors/modulators of your target (receptor, enzyme, nucleid acid, etc.) by searching the **[[mculedb|Mcule database]]**. In Mcule, you can easily build [[http://en.wikipedia.org/wiki/Virtual_screening|virtual screening]] workflows by putting together molecular modeling tools like LEGO bricks. Virtual screening workflows are a set of filters and calculations. Filters can eliminate compounds that unlikely bind your target or have other unwanted properties and calculations can rank order the best candidates for example by their estimated binding affinity. You can filter the whole Mcule database (over 5 million compounds) with several tools until you select the most promising compounds (10-1000). You can order the best hits by just a few clicks. You can identify new inhibitors/modulators of your target (receptor, enzyme, nucleid acid, etc.) by searching the **[[mculedb|Mcule database]]**. In Mcule, you can easily build [[http://en.wikipedia.org/wiki/Virtual_screening|virtual screening]] workflows by putting together molecular modeling tools like LEGO bricks. Virtual screening workflows are a set of filters and calculations. Filters can eliminate compounds that unlikely bind your target or have other unwanted properties and calculations can rank order the best candidates for example by their estimated binding affinity. You can filter the whole Mcule database (over 5 million compounds) with several tools until you select the most promising compounds (10-1000). You can order the best hits by just a few clicks.
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 **[[tools|List of available workflow steps »]]** **[[tools|List of available workflow steps »]]**
 +===== WORKFLOW VALIDATION =====
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 +The **[[https://mcule.com/search/screen/workflow-validation/|Workflow validation]]** feature helps you to test the efficiency of your built workflows. You can generate a rank ordered list of actives and decoys and the most critical graphs are displayed that helps you judge if the workflow is worth to be executed e.g. to screen the whole Mcule database.
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 +**[[workflowvalid|Learn more about Workflow Validation »]]**
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hitidentification.1388589942.txt.gz · Last modified: by flack