Machine Learning-Assisted Prediction of the Biological Activity of Aromatase Inhibitors and Data Mining to Explore Similar Compounds

values for linear regression, random forest regression, gradient boosting regression, and bagging regression are 0.58, 0.84, 0.77, and 0.80, respectively. Using these models, it is possible to predict the activity of new molecules in a short period of time and at a reasonable cost. Furthermore, Tanimoto similarity is used for similarity analysis, as well as a chemical database is mined to search for similar molecules. Nonetheless, this study provides a framework for repurposing other effective drug molecules to prevent cancer.