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search [2013/02/26 15:17] – rkiss | search [2013/10/10 16:05] (current) – flack | ||
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**[[http:// | **[[http:// | ||
- | {{:findchem1.png?800|}} | + | {{: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 quickly |
- | Under the “find chemiclas” tab three simple search types are available: **[[exactsearch|“Exact”]]**, | + | ===== When to use ===== |
- | **[[exactsearch|“Exact search”]]** can be useful when looking for a specific molecule (e.g. a reference ligand). | + | [[https:// |
- | **[[similaritysearch|“Similarity search”]]** can retrieve close analogs of a query molecule (e.g. an [[http:// | + | ===== How to use ===== |
- | **[[substructuresearch|“Substructure | + | [[https:// |
- | Queries can be drawn by the [[sketcher|molecule sketcher]], which can be hidden and reopened by clicking on the “Hide/ | + | === Find Chemicals |
- | You can select on which [[collmanagement|collection]] the search will be performed in the “Input collection” field. By default, the [[purchasable|“Purchasable compounds collection”]] is set as input collection. Other collections (e.g. public collections or your previously created collections) can be also selected. | + | The query molecule |
- | The “Maximum hits” field is set to 1,000 by default. If you don't want to limit the number | + | 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 | ||
+ | |||
+ | **[[exactsearch|Exact searching]]** can be used to find a specific compound (e.g. a reference ligand). | ||
+ | |||
+ | === Find Chemicals - Multiple === | ||
+ | |||
+ | This interface runs [[exactsearch|exact searches]] with multiple query molecules. | ||
+ | |||
+ | 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, | ||
+ | |||
+ | ===== 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 | ||
+ | * Hits will be ordered by similarity score | ||
+ | |||
+ | 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, that size of the output collections in the [[freepackage|Free package]] are limited |
search.txt · Last modified: 2013/10/10 16:05 by flack