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- W2010382382 abstract "Chemical graph theory provides a special framework for solving many structure-activity relationship (SAR) problems such as boiling points, resonance energies, and pharmacological properties. The theorems by Muirhead (1901) and Karamata (1932), whereby certain sequences of numbers may be compared, have been used to establish SARs. The mathematical results are applied to the ordering of the properties of various compounds and drugs when using many approaches including quantum mechanical and molecular mechanical computer calculations. Category theory has seldom been used in science, but many chemists are beginning to use the concepts in connection with quantum and classical mechanical calculations on the computer without referring to the mathematical theory of categories. The concepts which are used provide a natural framework for many SAR problems. There is some overlap between category theory, graph theory, and comparisons of sequences but the use of categories also provides new accurate solutions of SAR problems. One particular advantage of category theory is that it may be applied to a very small number of compounds, in addition to a very large number of compounds." @default.
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- W2010382382 date "1991-09-01" @default.
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- W2010382382 title "On graph theoretical SAR and the mathematical theory of categories" @default.
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- W2010382382 doi "https://doi.org/10.1016/0166-1280(91)85051-8" @default.
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