Quantitative structure-activity relationship nonlinear

Kim, K.H. (1992c). 3D Quantitative Structure-Activity Relationships Nonlinear Dependence Described Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach. Quant.Struct.-Act.Relat., 11, 309-317. 

Hirst JD. Nonlinear quantitative structure-activity relationship for the inhibition of dihydrofolate reductase by pyrimidines. J Med Chem 1996 39(18) 3526-32. 

Kubinyi, H., Quantitative structure-activity relationships. IV. Nonlinear dependence of biological activity on hydrophobic character a new model, Arzneim. Forsch. (Drug Res.) 26, 1991-1997 (1976). 

QSAR. Quantitative structure-activity relationships—the science of deriving quantitative linear or nonlinear mathematical relationships between physicochemical and topo-logical/topographical properties of chemical structures and their biological activity. Originally, regression analysis was the only tool used to derive QSAR equations. More re-... 

Hirst, J.D. (1996). Nonlinear Quantitative Structure-Activity Relationship for the Inhibition of Dihydrofolate Reductase by Pyrimidines. J.Med.Chem., 39, 3526-3532. 

Kimura, T, Miyashita, Y, Funatsu, K. and Sasaki, S.I. (1996). Quantitative Structure-Activity Relationships of the Synthetic Substrates for Elastase Enzyme Using Nonlinear Partial Least Squares Regression. J.Chem.Inf.Comput.Sci., 36,185-189. 

Kubinyi, H. (1977). Quantitative Structure-Activity Relationships. 7. The Bilinear Model, a New Model for Nonlinear Dependence of Biological Activity on Hydrophobic Character. J.Med. Chem., 20,625-629. 

Nonlinear Quantitative Structure-Activity Relationship Modeling For the... 

Kimura, T., Miyashita, Y, Eunatsu, K. and Sasaki, S.l. (1996) Quantitative structure-activity relationships of the synthetic substrates for elastase enzyme using nonlinear partial least squares regression. J. Chem. Inf. Comput. Sci., 36, 185—189. 

Kubinyi H. Quantitative structure-activity relationships 7. The bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character. J Med Chem 1977 20 625-629. 

Due to the relationships between Hansch analysis and the Free Wilson model, indicator variables (chapter 3.8) have relatively early been included in Hansch analyses (e.g. [21, 427, 428]). Both models can be combined to a mixed approach, in a linear (eq. 78) and a nonlinear form (eq. 79), which offers the advantages of both, Hansch analysis and Free Wilson analysis, and widens their applicability in quantitative structure-activity relationships [22]. 

The discipline of quantitative structure-activity relationships (QSAR), as we define it nowadays, was initiated by the pioneering work of Corwin Hansch on growthregulating phenoxyacetic acids. In 1962—1964 he laid the foundations of QSAR by three important contributions the combination of several physicochemical parameters in one regression equation, the definition of the lipophilicity parameter jt, and the formulation of the parabolic model for nonlinear lipophilicity-activity relationships. 

K. H. Kim, Med. Chem. Res., 2, 22 (1992). Description of Nonlinear Dependence Directly from 3D Structures in 3D-Quantitative Structure-Activity Relationships. 

D = three-dimensional GC = gas chromatography MIN-LP = mixed integer nonlinear programming QSAR = quantitative structure-activity relationships. 

Another area of molecular modeling involves development of quantitative structure-activity or structure-property relationships (QSAR and QSPR). These studies use a range of statistical methods (linear and nonlinear... 

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