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Home   •   Support  •  SciFinder  •  How To Guides  •  Explore by Structure Similarity
How to... Explore by Structure Similarity
  

SciFinder uses the Tanimoto algorithm to compare all substances in the database with your query structure, and then determines which are the most similar.

Similarity searching is complementary to the other structure searches because it returns many answers that are neither exact nor substructure answers. 

Note: Similarity searching requires the SciFinder Substructure Module (SSM).


1.

In the Structure Drawing window, use tools down the left-hand side and across the bottom to draw your structure. Click Get Substances.

 

Tips
  • Mouse over the tool buttons to see names or descriptions for the tools.
  • Once you select a tool, information also displays above the drawing area.
  • For details about drawing structures and using each of the tools, see the SciFinder Help files.

Note: Similarity searches cannot be done with structures that contain:

  • R-groups, variables, repeating groups, or variable attachment positions
  • Multiple fragments
  • Stereo bonds

2.

Select Similarity search, and specify any filters that you would like to apply to your search. Click OK.


2.

SciFinder groups substance results by similarity score. Substances with the highest scores are most similar to your query structure.  Select the group(s) of interest, and click Get Substances.

similarity3


2.

Review your answers. Notice that the similarity score is displayed below the CAS Registry Number.

 
 
 

similarity4


Working with substances...


 
 

Click...

 

When you want to...


Microscope icon

 

See details about a substance.


 

Retrieve references, 3D models, chemical suppliers, regulated chemicals lists, or reactions* for specific substances.


 

Retrieve references for selected answers or the entire answer set.


 

Retrieve reactions for selected answers or the entire answer set.*


Analyze/Refine button

 

Analyze or Refine your answers.


*Available for SciFinder subscription and SciFinder Scholar users only. 
Updated: 9/27/2007 3:17:56 PM
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