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

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  • OHMAE Takayuki
    Department of Environmental Science, Yamaguchi Prefectural University

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  • Ｅｘｃｅｌ／ＶＢＡを利用した分子類似性指数計算のための教材プログラム開発とダイオキシン異性体への応用
  • Excel VBA オ リヨウ シタ ブンシ ルイジセイ シスウ ケイサン ノ タメ ノ キョウザイ プログラム カイハツ ト ダイオキシン イセイタイ エ ノ オウヨウ

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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.

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