Hansch analysis concept

At the maximum activity of the curve, the derivative equals 0. Solving Equation 12.24 at this point indicates a log P° of —1.20. If additional analogues were to be developed, the discovery team would use this information to include compounds with log P values close to —1.20. John Topliss of the University of Michigan was an early pioneer in QSAR. Topliss felt that the concept of log P° was one of the most important contributions of Hansch analysis to the field of medicinal chemistry.10... 

Magee [544, 545] combined the hyperstructure concept with the strategies of Hansch analysis and the mixed approach (chapter 4.3). As only several atoms or groups of a molecule modulate biological activity, each position of the hypermolecule... 

Quantitative structure-activity relationships (QSAR) correlate the dependence of various biological activities on different physicochemical properties (Hansch analysis, extrathermo-dynamic approach) or on the presence and absence of certain structural features (Free-Wilson analysis). " In addition, the concept of Hansch analysis is used to correlate different biological activities, e.g., in vitro and in vivo, with each other. ... 

Indirectly, the additivity concept of biological activity values follows from many thousands of successful applications of Hansch analysis. It has also has been proven by several dedicated investigations. For inhibitor complexes with known 3D structures, the biological activities of the ligands could be correlated with the ionic, polar, and nonpolar interactions with their binding sites. ... 

Quantitative structure-activity relationships (QSAR), a concept introduced by Hansch and Fujita (1964) is a kind of formal system based on a kinetic model, which in turn is expressed in term of a first-order linear differential equation. Solution of the differential equation leads to a linear equation ( Hansch-Fujita equation ), the coefficients of which are determined by regression analysis resulting in a QSAR equation of a particular compound series. For a prediction, the dependent variable of the QSAR equation is calculated by algebraic operations. 

---