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- W167067771 endingPage "63" @default.
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- W167067771 abstract "The evolution of the quantitative structure–activity relationship (QSAR) paradigm is traced from the early observations of Crum-Brown and Fraser to Hammett's critical equations and Hansch's significant contribution of hydrophobicity and modeling of chemicobiological interactions based on electronic, steric, and hydrophobic parameters. The delineation of linear and nonlinear models using multiple linear regression analysis is described as well as selection methods for substituents. The exponential growth in QSAR and quantitative structure–property relationships (QSPR) has demonstrated the need for more experimental, theoretical and/or empirical descriptors which reflect simple molecular properties and can provide insight into the chemicobiological or physicochemical phenomena. The advent of molecular graphics and its impact on QSAR is briefly addressed. New QSAR approaches, such as HQSAR, inverse QSAR, binary QSAR, and comparative QSAR (C-QSAR) are also discussed, as are current QSAR applications of interest in the absorption, distribution, metabolism, excretion (ADME) and toxicity arenas." @default.
- W167067771 created "2016-06-24" @default.
- W167067771 creator A5019465347 @default.
- W167067771 creator A5034168601 @default.
- W167067771 date "2007-01-01" @default.
- W167067771 modified "2023-09-27" @default.
- W167067771 title "Quantitative Structure–Activity Relationship – A Historical Perspective and the Future" @default.
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