Quantitative Structure–Activity Relationship Studies of Anticancer Activity for Isatin (1H-indole-2,3-dione) Derivatives Based on Density Functional Theory

To establish a QSAR of anticancer activity for Isatin derivatives, a series of Isatin derivatives were analyzed by principal component analysis, multiple linear regression, partial least squares and multiple nonlinear regression analysis. The authors proposed linear and nonlinear models and interpreted the activity of the compounds by multivariate statistical analysis. The proposed models were used to predict the activity of test set compounds, and an agreement between experimental and predicted values was verified. The applicability domain of MLR models was investigated using William's plot to detect outliers and outsides compounds. For the successful application of the developed models to predict new compounds, rigorous validation tests have been used in this direction. Additionally, the rm2 metrics have been used to ensure the close agreement of predicted response data with observed ones. The developed models have been used for designing some new Isatin derivatives with high predicted values of anticancer effect.