Descriptions of molecular shape applied in studies of structure/activity and structure/property relationships

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Abstract

Three-dimensional molecular shape is often an important determinant of the physicochemical properties or biological activities of chemical compounds. A set of six descriptors that code the shapes of molecules by calculating the areas of three orthogonal projections is developed. The descriptors are applied to a series of tests of their applicability on diverse problems in studies of structure/activity and structure/property relationships. Correlation of these descriptors with the physicochemical properties of several sets of compounds, and with biological activity values for several sets of compounds, shows that the indexes contain much information about molecular shape.

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