, Volume 16, Issue 1, pp 61–64

Investigation of structures similarity of organic substances


DOI: 10.1007/s12045-011-0009-0

Cite this article as:
Kumar, A. Reson (2011) 16: 61. doi:10.1007/s12045-011-0009-0


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 similarityTanimoto coefficientEuclidean distancefingerprints (bit-string representations)

Copyright information

© Indian Academy of Sciences 2011

Authors and Affiliations

  1. 1.Guru Tegh Bahadur Institute of TechnologyNew DelhiIndia