Predicting Cytotoxicity of 2-Phenylindole Derivatives Against Breast Cancer Cells Using Index of Ideality of Correlation

BACKGROUND: Breast cancer is one of the leading types of cancer in women worldwide. Quantitative structure-activity relationship (QSAR) methods play an important role in the search for new anticancer agents. A QSAR model for cytotoxicity against the breast cancer cell line MCF7, based on hybrid optimal descriptors, has been suggested. A modified version of the hybrid descriptor is suggested. MATERIALS AND METHODS: A QSAR model for the anticancer activity of 2-phenylindole derivatives was built using the Index of Ideality of Correlation (IIC), which is a new criterion for predictive potential. The calculation can be carried out with a modified version of the CORAL software. RESULTS: The model for the anticancer activity suggested here is better than the one described in the literature. CONCLUSION: Taking into account the data on molecular rings together with the use of new criterion of predictive potential (IIC), the QSAR improves the prediction for anticancer activity.

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