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usecaseprefilter [2013/10/11 14:56]
rkiss
usecaseprefilter [2014/01/01 16:52]
flack
Line 1: Line 1:
 ====== 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]]** 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. 
 +  - 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]]**. 
 +  - Optionally you can give a **"​Name"​**,​ add **"​Description"​** to the output collection and defined the maximum number of output entries 
 +  - Click on **"​RUN"​** 
 +  - 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.
  
-2. You can adjust the template or build **[[http://​mcule.com/​search/​screen/​|custom workflows]]** by starting from scratch. +**[[usecases|Go back to use cases »]]**
- +
-3. You might run your workflow on all **[[purchasable|Purchasable compounds]]** or choose any other molecule collections as input. +
- +
-4. 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]]**. +
- +
-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 >>]]__**+
usecaseprefilter.txt · Last modified: 2014/01/01 16:52 by flack