Using Theoretical Descriptors in Structural Activity Relationships. 5. A Review of the Theoretical Parameters.

摘要

Quantitative structural activity relationships (QSAR) have been used successfully in the past to develop predictive equations for numerous biological and physicochemical properties. Kamlet and Taft use linear solvation energy relationships (LSER), a subset of QSAR, to correlate over 100 solute/solvent dependent interactions with a set of empirically derived descriptors. A major difficulty with this approach is the use of these empirically determined parameters. A new approach based upon the generalized LSER approach has been developed. This technique, called theoretical LSER, uses only structural and quantum chemically derived descriptors. A review of the parameter set and a comparison of correlations to the LSER are described. Structural activity relationships; Organic chemistry. (jes)