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usecaseprefilter [2013/10/10 07:50] rkissusecaseprefilter [2014/01/01 15:52] (current) flack
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-====== Prefilter the Mcule database (design a screening library) ======+====== PREFILTER THE MCULE DATABASE (design a screening library) ======
  
-1. Go to **[[http://mcule.com/search/screen/?template=diverse-library-design|HIT IDENTIFICATION / DIVERSE LIBRARY DESIGN]]**, which can be used to prepare a diverse subset of the Mcule database. +  - Go to **[[http://mcule.com/search/screen/?template=diverse-library-design|HIT IDENTIFICATION / DIVERSE LIBRARY DESIGN]]** to prepare a diverse subset of the Mcule database. 
- +  You can adjust the template or build **[[http://mcule.com/search/screen/|custom workflows]]** by starting from scratch. 
-2. You can adjust the template or build **[[http://mcule.com/search/screen|custom workflows]]** by starting from scratch. +  You might run your workflow on all **[[purchasable|Purchasable compounds]]** or choose any other molecule collections as input. 
- +  In the workflow you can include various filters. For example, a reasonable prefiltering workflow might include **[[basicpropertyfilter|Basic-]]** or **[[advancedpropertyfilter|Advanced Property filter]]**, **[[smartsquery|SMARTS filter]]**, **[[sampler|Sampler]]**, **[[productfilter|Product filter]]** and **[[diversitysel|Diversity selection]]**. 
-3. You might run your workflow on all **[[purchasable|Purchasable compounds]]** or choose any other molecule collections as input. +  Optionally you can give a **"Name"**, add **"Description"** to the output collection and defined the maximum number of output entries 
- +  Click on **"RUN"** 
-4. In the workflow you can include various filters. For example, a reasonable prefiltering workflow might include **[[|Basic-]]** or **[[|Advanced Property filter]]**, **[[smartsquery|SMARTS filter]]**, **[[sampler|Sampler]]**, **[[productfilter|Product filter]]** and **[[diversitysel|Diversity selection]]**. +  After the search was finished, you can click on the **"EXPORT"** button in the top right corner and download your prefiltered database in SDF, SMILES, InChI, InChIKey, mcule ID formats.
- +
-5. Optionally you can give a **"Name"**, add **"Description"** to the output collection and defined the maximum number of output entries +
- +
-6. Click on **"RUN"** +
- +
-7. After the search was finished, you can click on the **"EXPORT"** button in the top right corner and download your prefiltered database in SDF, SMILES, InChI, InChIKey, mcule ID formats. +
- +
-**__[[usecases|Go back to use cases >>]]__**+
  
 +**[[usecases|Go back to use cases »]]**
usecaseprefilter.1381391434.txt.gz · Last modified: 2013/10/10 07:50 by rkiss