The success of our researches motivated us to prepare this book. We decided the use of the theoretical calculations and construction of quantitative structure activity relationships (QSAR) . The flavones and isoflavones are constructed and optimized by means of molecular mechanics MM+. The atomic charges and 3D molecular descriptors resulting from the theoretical methods are used to build the multivariate models such as multiple linear regression (MLR), partial least squares regression (PLS) and artificial neural network (ANN). The experimental techniques of nuclear magnetic resonance spectros-copy and mass spectrometry have also used for the isolated processes of flavonoid substances to determine the molecular structures. We have developed the ways of statistical analysis for modeling greatly extended the capabilities of these methods. Since the amount and quality of available flavonoids with anticancer activities has considerably increased over the years. Those can be used to develop the new anticancer drugs, so we decided to prepare a signi¿cantly this manuscript to contribute for developing anticancer compounds.