In the development of anti-breast cancer drugs, the quantitative structure-activity relationship model of compounds is usually used to select potential active compounds. However, the existing methods often have problems such as low model prediction performance, lack of overall consideration of the biological activity and related properties of compounds, and difficulty in directly selection candidate drugs. Therefore, this paper constructs a complete set of compound selection framework from three aspects: feature selection, relationship mapping and multi-objective optimization problem solving. In feature selection part, a feature selection method based on unsupervised spectral clustering is proposed. The selected features have more comprehensive information expression ability. In the relationship mapping part, a variety of machine learning algorithms are used for comparative experiments. Finally, the CatBoost algorithm is selected to perform the relationship mapping between each other, and better prediction performance is achieved. In the multi-objective optimization part, based on the analysis of the conflict relationship between the objectives, the AGE-MOEA algorithm is improved and used to solve this problem. Compared with various algorithms, the improved algorithm has better search performance.
© 2022. The Author(s).