, Volume 16, Issue 1, pp 61-64

First online:

Investigation of structures similarity of organic substances

  • Ajay KumarAffiliated withGuru Tegh Bahadur Institute of Technology Email author 

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According to similarity property principle, structurally similar molecules tend to have similar properties. Similar molecules exhibit similar biological activities. However, there is no hard and fast rule that the compounds with similar chemical structure will have similar functions. There are several compounds of similar chemical structure with significantly different biological actions and activities. Structure similarity of natural products can be investigated using Tanimoto coefficient and Euclidean distance measurements. To do this, the molecules are decomposed into smaller fragments, and a dictionary, of the fragments are prepared. Using the dictionary, 2D fingerprints are formed. With the fingerprints Tanimoto coefficient and Euclidean distance are quantitated.


Structures similarity Tanimoto coefficient Euclidean distance fingerprints (bit-string representations)