DEVELOPMENT AND USE OF CHARGED PARTIAL SURFACE-AREA STRUCTURAL DESCRIPTORS IN COMPUTER-ASSISTED QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP STUDIES

Intermolecular Interactions that are polar in nature contribute to observed physicochemical properties such as chromatographic retention and normal boiling point. However, these types of Interactions are difficult to encode with structural parameters currently available for use in SPR studies. A new series of molecular structural parameters have been developed that combine molecular surface area and partial atomic charge information to form charged partial surface area (CPSA) descriptors. These descriptors have been shown to be useful In a variety of structure-property studies. The characteristics and properties of these parameters are discussed, and their use in several structure-property studies is described. © 1990, American Chemical Society. All rights reserved.