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search [2013/02/26 16:17]
search [2013/10/10 18:05]
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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 find purchasable chemicals in the high quality database of mcule.
-Under the “find chemiclas” tab three simple search types are available: **[[exactsearch|“Exact”]]**, **[[similaritysearch|“Similarity”]]** and **[[substructuresearch|“Substructure”]]** searches.+===== When to use =====
-**[[exactsearch|“Exact search”]]** can be useful when looking for specific molecule (e.g. reference ligand).+[[|Find Chemicals]] can be used to find specific compounds/chemicals or close analogs of single compound and purchase them by just few clicks.
-**[[similaritysearch|“Similarity search”]]** can retrieve close analogs of a query molecule (e.g. an [[|HTS]] hit). “Similarity threshold” ([[|Tanimoto coefficient]]) controls how similar the hits from the query need to be.+===== How to use =====
-**[[substructuresearch|“Substructure search]]** can be used to find all molecules that contain a specific substructure (e.g. the main scaffold of a reference ligand).+[[|Find Chemicals]] has two interfaces: [[|Single]] and [[|Multiple]].
-Queries can be drawn by the [[sketcher|molecule sketcher]], which can be hidden and reopened by clicking on the “Hide/Show sketcher” link. Queries can be also defined by entering mcule IDs,  [[|InChI]] or [[|SMILES]] strings into the input field. 2D representations can be generated by clicking on the “Generate 2D” button. Note: If the “Generate 2D” button was clicked, the search will be performed on the generated 2D representation (2D SDF exported from the [[sketcher|sketcher]]). If, however, the “Generate 2D” button was not clicked, the search will be directly performed on the mcule ID,  [[|InChI]] or [[|SMILES]] strings coming from the input field. The results might be slightly different in these two cases.+=== Find Chemicals Single ===
-You can select on which [[collmanagement|collection]] the search will be performed in the “Input collection” field. By defaultthe [[purchasable|“Purchasable compounds collection”]] is set as input collectionOther collections (e.g. public collections or your previously created collections) can be also selected.+The query molecule can be specified by the [[sketcher|Drawer]] or by entering mcule IDs, [[|SMILES]] strings or [[|InChIs]].
-The “Maximum hits” field is set to 1,000 by defaultIf you don't want to limit the number of resultsyou 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 10,000which implicitly limits the “Maximum hits” to 10,000.+The following search types are available: 
 +**[[similaritysearch|Similarity searching]]** can be used to retrieve close analogs of a query molecule (e.g. an [[|HTS]] hit). 
 +**[[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). 
 +=== 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[[|InChI]] or [[|SMILES]] strings and even SDF files can be pasted or uploaded and used as the query of the search. 
 +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 [[|here]], and you want to come back for [[delivery|purchasing some compounds]], it is suggested that you paste mcule IDs instead of SDF entries here. Note that mcule IDs are always included in exported SDF as a separate SDF field. 
 +===== 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 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 hitsyou can use the Workflow Builder with the. Please note howeverthat size of the output collections in the [[freepackage|Free package]] are limited to 10,000.
search.txt · Last modified: 2013/10/10 18:05 by flack