定量薬物設計の研究(第1報)グラフィック・プログラムの開発
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概要
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The graphic programs (QSAR), which are used for selection of compounds on the basis of a regression equation in the Hansch and de novo analysis, were developed. The flows of the programs are controlled by function-key and alphabetical-numericalkey operations. They can display perspective molecular figures based on atomic coordinates and calculated biological potencies of analogs on CRT. At present, 283 kinds of substituent data are available from the data-file, where eight kinds of physicochemical parameters and constituent atomic coordinates are stored for each substituent. Two examples, that is, the Hansch analysis of barbituric acid derivatives and de nove analysis of antipyrine derivatives, are shown to explain the outline. These are useful tools for quantitative drug design studies.
- 公益社団法人日本薬学会の論文
- 1979-08-25