Quantitative structure-activity relationships density functional theory

Wan, J., Zhang, L., Yang, G. and Zhan, C.-G. (2004) Quantitative structure-activity relationship for cydic imide derivatives of protoporphyrinogen oxidase inhibitors a study of quantum chemical descriptors from density functional theory /. Chem. Inf. Comput. Sci., 44, 2009—2105. 

Abstract Quantitative structure-activity relationship (QSAR) models are generated for biological activity and toxicity in terms of global and local reactivity descriptors within a conceptual density functional theory framework. Possible anticancer activity of two new metal-borane clusters is analyzed. 

Wan J, Zhang LI, Yang G (2004) Quantitative structure-activity relationships for phenyl triazolinones of protoporphyrinogen oxidase inhibitors a density functional theory study. J Comput Chem 25(15) 1827-1832. doi 10.1002/jcc.20122... 

This comprehensive section again covers ab initio, density functional theory (DFT), semi-empirical and empirical calculations, and molecular mechanics and molecular dynamics methods. Other interesting theoretical and computational chemistry techniques published, includes SARs, quantitative structure-activity relationships (QSAR), and structure-property (QSPR) relationships. Their use, for predictions of biological activity, and certain physicochemical properties are also reported. The areas of theoretical and computational chemistry have again continued to expand rapidly. As before, these methods have been used to predict, support and validate experimental data. 

This section covers ab initio and density functional theory (DFT), semi-empirical and empirical, and molecular mechanics and molecular dynamics methods. For gas-phase structure determinations, a refinement to the use of ab initio calculations the SARACEN (Structure Analysis Restrained by Ab initio Calculations for Electron diffractioN) method, and other relevant theoretical and computational chemistry techniques, including quantitative structure-activity/property relationship (QSAR/QSPR) models for prediction of biological activity and physicochemical properties, are also covered. 

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