screen
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
screen [2013/02/27 11:16] – rkiss | screen [2013/02/27 11:39] – rkiss | ||
---|---|---|---|
Line 11: | Line 11: | ||
==== Virtual screening ==== | ==== Virtual screening ==== | ||
+ | The [[https:// | ||
==== Library design ==== | ==== Library design ==== | ||
Line 18: | Line 19: | ||
====== How to use ====== | ====== How to use ====== | ||
- | Imagine the Workflow Builder as a funnel. You can specify the **Input** at the top - these will be the molecules loaded into the funnel. Then you execute different tools and filters in the **Workflow**. With the Workflow Builder you can build linear workflows. The individual workflow steps are executed sequentially. They mainly comprise of modeling and advanced filtering tools. You can check the list of the currently available workflow steps **[[tools|here]]**. At the bottom, you can specify the **Output**, number of hits and name of the output collection. | + | Imagine the [[https:// |
+ | ==== Input ==== | ||
+ | At the top, you can specify the **Input** - these will be the molecules loaded into the funnel. You can select on which [[collmanagement|collection]] the screen will be performed in the " | ||
- | The mcule database can be searched, screened and filtered by using different [[tools|drug discovery tools]]. | + | ==== Workflow ==== |
- | You can add a name for each workflow (“Name” field at the top). This name will be associated to the screening workflow as well as to the collection containing the results of the screening workflow. If you leave this field blank, a unique, timestamped name will be generated automatically (e.g. search_2012-10-01_23: | + | Then you execute different tools and filters in the **Workflow**. With the [[https:// |
- | You can select | + | By default only one workflow step is displayed. |
- | The “Maximum hits” field is set to 1,000 by default. If you don't want to limit the number of results, you can delete the number from this field. Note that if you are using the [[freepackage|Free package]], the maximum number of molecules in a single collection is 10,000, which implicitly limits the “Maximum hits” to 10,000. | + | [[sampler|Sampler]] > [[exactsearch|Exact search]] > [[similaritysearch|Similarity search]] > [[bulkexactsearch|Bulk exact search]] > [[mculepropertyfilter|Property filters]] > [[substructuresearch|Substructure search]] > [[smartsquery|SMARTS query filter]] > [[ftrees|FTrees Visual Similarities]] > [[reos|REOS filter]] > [[chemaxonpropcalc|ChemAxon calculators]] > [[diversitysel|Diversity selection]] > [[dockingvina|Docking (Vina)]] |
- | By default only one workflow | + | To move the workflow |
- | [[sampler|Sampler]] > [[exactsearch|Exact search]] > [[similaritysearch|Similarity search]] > [[bulkexactsearch|Bulk exact search]] > [[mculepropertyfilter|Property filters]] > [[substructuresearch|Substructure search]] > [[smartsquery|SMARTS | + | All user-built workflows including the query molecules are saved and can be accessed together with the results by the user at any time. To do this, select the result collection |
- | To move the workflow steps upwards or downwards in a workflow, you can click on the up or down arrows in the upper right corner of each step’s box. If you would like to delete a workflow step, click on the “X” button in the upper right corner of the step box. To display/ | + | We have prepared |
- | All user-built workflows including | + | * [[https:// |
+ | * [[https:// | ||
+ | * [[https:// | ||
+ | |||
+ | |||
+ | ==== Output ==== | ||
+ | |||
+ | At the bottom, you can specify the **Output**, number of hits and name of the output collection. You can add a name for each workflow (" |
screen.txt · Last modified: 2024/04/09 08:34 by rkiss