Technical Paper

Program Development to Calculate Similarity Index of Molecules for Excel/VBA and Application to Dioxin Isomers

Takayuki OHMAE

Department of Environmental Science, Yamaguchi Prefectural University
3-2-1 Sakurabatake, Yamaguchi, Yamaguchi 753-8502, Japan

(Received: June 29, 2005; Accepted for publication: September 1, 2005; Published on Web: November 21, 2005)

A computer program which used Excel/VBA was made so that the student who did not major in chemistry could learn concepts about similarity of molecular structure easily. By this program, it is possible to calculate Pearson correlation coefficient (rP) and Tanimoto coefficient (rT). From the point of view of education, both programs were done in a convenient way which plural comparison molecule cannot handle. We kept the function which changed reference value into the program which calculated rT. The possibility that there was a concept of resolving power in similarity was suggested by the results of calculation with this function. We calculated rP and rT of Dioxin isomers for 2,3,7,8-PCDD with this program. It was suggested that there was good correlation between calculated indexes and TEF.

Keywords: Similarity index, Pearson coefficient, Tanimoto coefficient, Resolving power, Dioxin isomer


Abstract in Japanese

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