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• W2113010470 abstract "The graph theoretical approach considered consists of the characterization of molecular forms by selected graph (structural) invariants followed by a detailed comparison of the derived “mathematical” representations for the molecules. In earlier work sequences of integers representing the number of paths of different length have been used. Here we continue to explore the potential of path sequences for characterization of molecules and their activity by using suitably weighted paths and examining the influence of the variations in the parameterization associated with heteroatoms. As an illustration we have reconsidered a collection of aminodihydroxytetralins, which are structurally related to dopamine and exhibit dopaminergic activity. In particular, we made a sensitivity study concerned with the influence of bonds of different types (i.e., aromatic C—C bonds, aliphatic C—C bonds, as well as C—O and O—N bonds)." @default.
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• W2113010470 date "2009-06-19" @default.
• W2113010470 modified "2023-10-03" @default.
• W2113010470 title "A graph theoretical approach to quantitative structure-activity relationship" @default.
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• W2113010470 doi "https://doi.org/10.1002/qua.560280713" @default.
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