Quantitative structure-activity relationships. 2. A mixed approach, based on Hansch and Free-Wilson analysis

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Abstract
Based on the theoretical and numerical equivalence of Hansch''s linear multiple regression model and the modified Free-Wilson model a mixed approach is developed. The mixed approach is a combination of both models which makes use of the advantages of each model and widens the applicability of Hansch and Free-Wilson analysis. The Free-Wilson approach now is applicable also in the case of parabolic dependence of biological activity on a particular physical property, e.g., log P or .pi.. A rational explanation is given for the use of dummy variables in Hansch equations and the derivation of Hansch correlations for de novo group contributions obtained from Free-Wilson analysis. Some examples illustrate the mixed approach and demonstrate its usefulness to establish biologically meaningful structure-activity relationships.

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