Using Theoretical Descriptors in Structural Activity Relationships. 2. Polarizability Index
Technical rept. Feb-Jun 1987
CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUND MD
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Quantitative structure activity relationships QSAR have been used successfully in the past to develop predictive equations for numerous biological and physicochemical properties. Kamlet and Taft used linear solvation energy relationships LSER, a subset of QSAR, to correlate over 100 solutesolvent dependent interactions with a set of empirically derived descriptors. A major difficulty with this approach has been 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. The introduction of a new electronic term based upon polarizability will be described. Keywords Polarizability index Structure activity relationships Linear solvation energy relationships.
- Organic Chemistry