Quantitative Drug Design Studies. I. Development of Graphic Programs

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Abstract
The graphic programs (QSAR [quantitative structure activity relationship]), 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-numerical-key operations. They can display perspective molecular figures based on atomic coordinates and calculated biological potencies of analogs on CRT [cathode ray tube]. At present, 283 kinds of substituent data are available from the data-file, where 8 kinds of physicochemical parameters and constituent atomic coordinates are stored for each substituent. Two examples, i.e., the Hansch analysis of barbituric acid derivatives and de nove analysis of antipyrine derivatives explain the outline. These are useful tools for quantitative drug design studies.

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