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search [2013/02/26 15:58] – rkiss | search [2013/02/26 16:15] – [Results] rkiss | ||
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This interface was designed to quickly search the [[purchasable|Purchasable compounds collection]] of the mcule database. | This interface was designed to quickly search the [[purchasable|Purchasable compounds collection]] of the mcule database. | ||
- | The query molecule can be specified by the [[sketcher|Drawer]] or by entering mcule IDs, SMILES strings or InChIs. | + | The query molecule can be specified by the [[sketcher|Drawer]] or by entering mcule IDs, [[http:// |
- | The following search types are available | + | The following search types are available: |
- | **[[similaritysearch|Similarity]]** | + | **[[similaritysearch|Similarity |
- | [[similaritysearch|Similarity | + | **[[substructuresearch|Substructure |
- | **[[substructuresearch|Substructure]]** | + | **[[exactsearch|Exact searching]]** can be used to find a specific compound (e.g. a reference ligand). |
- | [[substructuresearch|Substructure searching]] can be used to find all molecules that contain a specific substructure (e.g. the main scaffold of a reference ligand). | + | === Find Chemicals - Multiple === |
- | **[[exactsearch|Exact]]** | + | This interface runs [[exactsearch|exact searches]] with multiple query molecules. |
- | [[exactsearch|Exact searching]] can be used to find a specific compound (e.g. a reference ligand). | + | It can be very useful for ordering a set of ligands in one step. Virtual screening hit lists with mcule IDs, [[http:// |
+ | 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 collection]] of the mcule database from [[http:// | ||
- | Queries can be drawn by the [[sketcher|molecule sketcher]], which can be hidden and reopened by clicking on the “Hide/ | + | ===== Results ===== |
- | You can select on which [[collmanagement|collection]] the search | + | * Molecules satisfying search criteria |
+ | In case of [[similaritysearch|similarity searching]]: | ||
+ | * Tanimoto coefficient showing | ||
+ | * Hits will be ordered by similarity score | ||
- | The “Maximum | + | 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