Similarity Measure for Molecular Structure: A Brief Review

S. A. Bero, A. K. Muda, Y. H. Choo, N. A. Muda, S. F. Pratama

Research output: Contribution to journalConference articlepeer-review


Similarity or distance measures have been used widely to calculate the similarity or dissimilarity between two samples of dataset. Cheminformatics is known as the domain that dealing with chemical information and both similarity and distance coefficient have been an important role for matching, searching and classification of chemical information. There are various types of similarity/distance coefficient used in molecular structure similarity searching. Generally, the calculation using similarity/distance coefficient is focusing more on 2-dimensional (2D) rather than 3-dimensional (3D) structure. In this paper, the popular similarity/distance coefficients for molecular structure will be reviewed together with the review on 3D molecular structure.

Original languageEnglish
Article number012015
JournalJournal of Physics: Conference Series
Issue number1
Publication statusPublished - 21 Sept 2017
Event6th International Conference on Computer Science and Computational Mathematics, ICCSCM 2017 - Langkawi, Malaysia
Duration: 4 May 20175 May 2017


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