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search [2013/02/26 15:43] – rkiss | search [2013/02/26 16:15] – [Results] rkiss | ||
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**[[http:// | **[[http:// | ||
- | {{:findchem2.png?1200|}} | + | {{:findchem3.png?1000|}} |
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 find purchasable chemicals in the high quality database of mcule. | ||
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===== When to use ===== | ===== When to use ===== | ||
- | [[https:// | + | [[https:// |
- | was primarily designed for fast searching of the [[purchasable|Purchasable compounds collection]] of the mcule database. | + | ===== How to use ===== |
- | Looking for a single compound, a list of compounds or some close analogs of a compound? This is exactly what Find Chemicals has been designed for. | + | [[https:// |
- | ===== How to use ===== | + | === Find Chemicals - Single |
+ | |||
+ | This interface was designed | ||
+ | |||
+ | The query molecule can be specified by the [[sketcher|Drawer]] or by entering mcule IDs, [[http:// | ||
+ | |||
+ | The following search types are available: | ||
+ | |||
+ | **[[similaritysearch|Similarity searching]]** can be used to retrieve close analogs of a query molecule (e.g. an [[http:// | ||
+ | |||
+ | **[[substructuresearch|Substructure searching]]** can be used to find all molecules that contain a specific substructure (e.g. the main scaffold of a reference ligand). | ||
+ | |||
+ | **[[exactsearch|Exact searching]]** can be used to find a specific compound (e.g. a reference ligand). | ||
- | Under the “find chemicals” tab three simple search types are available: **[[exactsearch|“Exact”]]**, | + | === Find Chemicals - Multiple === |
- | **[[exactsearch|“Exact search”]]** can be useful when looking for a specific molecule (e.g. a reference ligand). | + | This interface runs [[exactsearch|exact searches]] with multiple query molecules. |
- | **[[similaritysearch|“Similarity search”]]** | + | It can be very useful for ordering a set of ligands in one step. Virtual screening hit lists with mcule IDs, [[http://www.inchi-trust.org/inchi|InChI]] or [[http://www.daylight.com/dayhtml/doc/ |
- | **[[substructuresearch|“Substructure search”]]** can be used to find all molecules | + | 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