Differences

This shows you the differences between two versions of the page.

--- usecaseprefilter [2013/10/11 12:56] – rkiss
+++ usecaseprefilter [2014/01/01 15:52] (current) – flack
@@ Line 1: / Line 1: @@
 ====== PREFILTER THE MCULE DATABASE (design a screening library) ======
-. 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.
-. You can adjust the template or build **[[http://mcule.com/search/screen/|custom workflows]]** by starting from scratch.
+**[[usecases|Go back to use cases »]]**
-. 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.
-**__[[usecases|Go back to use cases >>]]__**