Using theoretical descriptors in quantitative structure activity relationships

An approach to developing predictive equations for numerous biological and physicochemical properties is presented. It is based on the generalized linear solvation energy relationship (LSER) approach the technique, called theoretical LSER (TLSER), uses structural and quantum chemically derived descriptors. The technique and descriptors are described, and comparisons are made to the LSER. As in the case of the LSER, all six of the TLSER descriptors are seldom required or statistically significant for a given solute-solvent property. Generally, the equations reduce to a three- or four-descriptor correlation