similaritysearch
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similaritysearch [2012/10/12 19:45] – rkiss | similaritysearch [2013/02/27 14:30] (current) – rkiss | ||
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====== Similarity search ====== | ====== Similarity search ====== | ||
+ | {{: | ||
Similarity search is for finding structurally similar molecules to a query molecule. | Similarity search is for finding structurally similar molecules to a query molecule. | ||
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- | === Descriptor | + | == Descriptor == |
- | Mathematical representation of molecules used in the similarity/ | + | Mathematical representation of molecules used in the similarity/ |
- | Similarity metric | + | == Similarity metric |
- | Tanimoto coefficient (http:// | + | |
+ | [[http:// | ||
+ | |||
+ | == Similarity threshold == | ||
- | Similarity threshold | ||
The similarity threshold is the minimum similarity value between the query and target molecules (set to 0.6 by default). A similarity value of 1 means that the two molecules cannot be distinguished by the selected descriptor and similarity metric. If the similarity search does not yield any hits with the default threshold, it makes sense to set a lower threshold and try again. | The similarity threshold is the minimum similarity value between the query and target molecules (set to 0.6 by default). A similarity value of 1 means that the two molecules cannot be distinguished by the selected descriptor and similarity metric. If the similarity search does not yield any hits with the default threshold, it makes sense to set a lower threshold and try again. | ||
- | Queries can be drawn by the molecule sketcher | + | Queries can be drawn by the [[sketcher|molecule sketcher]], which can be hidden and reopened by clicking on the “Hide/ |
===== Results ===== | ===== Results ===== | ||
- | - molecules | + | * Molecules |
- | - Tanimoto coefficient showing the similarity between the query and the target molecules will be displayed as a single column in Table (link) | + | |
- | - hits will be ordered by similarity score | + | * Hits will be ordered by similarity score |
similaritysearch.1350071149.txt.gz · Last modified: 2012/10/12 19:45 by rkiss