similarity-search.md

Similarity search

We have implemented few tools that help scientists analyze a collection of molecules in terms of molecular similarity. Both tools are based on applying different distance metrics (such as Tanimoto) to fingerprints.

• Similarity Search - finds structures similar to the specified one
• Diversity Search - finds 10 most distinct molecules

These tools can be used together as a collection browser. 'Diverse structures' window shows different classes of compounds present in the dataset; when you click on a molecule representing a class, similar molecules will be shown in the 'Similar structures' window.

Reference structure is by default synchronized with the current row. Click on 'sketch' to sketch it manually.

Videos

Molecular similarity and diversity

See also:

• Diversity search
• Descriptors
• Molecular fingerprints
• JS API: Similarity search