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search [2013/02/26 15:55] – rkiss | search [2013/02/27 07:52] – rkiss | ||
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- | Extremely fast and easy-to-use web interface that helps to find purchasable chemicals in the high quality database of mcule. | + | Extremely fast and easy-to-use web interface that helps to quickly |
===== When to use ===== | ===== When to use ===== | ||
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=== Find Chemicals - Single === | === Find Chemicals - Single === | ||
- | This interface was designed to quickly search | + | The query molecule can be specified by the [[sketcher|Drawer]] or by entering |
- | The query molecule can be specified by the [[sketcher|Drawer]] or by entering mcule IDs, SMILES strings or InChIs. | + | The following search types are available: |
- | The following search types are available | + | **[[similaritysearch|Similarity searching]]** can be used to retrieve close analogs of a query molecule (e.g. an [[http:// |
- | **[[similaritysearch|Similarity]]** can retrieve close analogs of a query molecule | + | **[[substructuresearch|Substructure searching]]** can be used to find all molecules that contain |
- | **[[substructuresearch|Substructure]]** can be used to find all molecules that contain | + | **[[exactsearch|Exact searching]]** can be used to find a specific |
- | **[[exactsearch|Exact]]** can be useful when looking for a specific molecule (e.g. a reference ligand). | + | === Find Chemicals - Multiple === |
+ | This interface runs [[exactsearch|exact searches]] with multiple query molecules. | ||
- | Queries | + | It can be very useful for ordering a set of ligands in one step. Virtual screening hit lists with mcule IDs, [[http:// |
- | You can select on which [[collmanagement|collection]] the search will be performed in the “Input collection” field. By default, the [[purchasable|“Purchasable | + | Note that different query types might store different level of information about your query molecules. Searching for mcule IDs is the most straightforward and effective way to retrieve a set of molecules from the mcule database. For example, if you have downloaded the [[purchasable|Purchasable compounds |
- | 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 | + | ===== Results ===== |
+ | |||
+ | * Molecules satisfying search criteria | ||
+ | In case of [[similaritysearch|similarity searching]]: | ||
+ | * Tanimoto coefficient showing the similarity between the query and the target molecules will be displayed as a single column in Table and List views | ||
+ | * Hits will be ordered | ||
+ | |||
+ | For queries submitted by Find Chemicals Single a maximum of 1000 hits will be displayed. If you would like to get more than 1000 hits, you can use the Workflow Builder with the. Please note however, |
search.txt · Last modified: 2013/10/10 16:05 by flack