Using Theoretical Descriptors in Quantitative Structure‐Activity Relationships: Comparison with the Molecular Transform

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Abstract
A variety of techniques and methodologies are currently being used in quantitative structure‐activity relationships (QSAR). A major difficulty with past relationships has been the use of a parameter sets which cannot be applied uniformly to a wide range of properties and data sets. The development of the Linear Solvation Energy Relationship by Kamlet and Taft, and our development of the Theoretical Linear Solvation Energy Relationship (TLSER) have attempted to overcome this principal difficulty by employing a standard parameter set for every correlation. Another methodology that has also proven successful in this regard is the use of topological indices to correlate a variety of properties. This paper compares the TLSER with one such index, the molecular transform. In addition, we show the high correlative capability of the TLSER methodology with the minimum blocking concentration for a set of 36 local anesthetics.