Intelligent Compound Selection of Anti-cancer Drugs Based on Multi-Objective Optimization

Abstract

In the compound selection process of anti-cancer drugs, safety properties such as drug activity and pharmacokinetics need to be considered simultaneously. To construct a more complete and precise drug screening mechanism, this paper proposed an intelligent compound selection method for anti-cancer drugs based on multi-objective optimization. The proposed model is executed in the MapReduce environment. Quantitatively analyze the biological activity of the compound, and qualitatively analyze the properties of pharmacokinetics and safety properties (Absorption, Distribution, Metabolism, Excretion, and Toxicity) to build a multi-objective optimization model. Guided by Pareto optimization theory, the set of non-inferior solution values was determined, and the compound combination that satisfies the optimization goal was found by genetic optimization. On this basis, a Monte Carlo hypothesis test was used to determine the equipped range of the compounds. Finally, an example of the compound selection of anti-breast cancer drugs is given, and the experimental evaluation proves that the algorithm can screen compounds limitedly, which provides a basis for anti-cancer drug synthesis.