Multiobjective Optimization on Antiplatelet Effects of Three Components Combination by Quantitative Composition–activity Relationship Modeling and Weighted‐Sum Method

Multicomponent therapeutic has become an increasingly favored strategy for treating complex diseases in recent years. In this study, a multiple objective optimization approach was proposed to design the optimal combination of three components for antiplatelet activity. The platelet aggregation assays induced by three different ways, adenosine diphosphate, arachidonic acid, and collagen, were applied to evaluate the in vitro antiplatelet activities of three active components derived from a traditional Chinese medicine. After analyzing this dataset by quantitative composition-activity relationship modeling, a weighted-sum optimization method was adopted to calculate the optimal ratio between three components for antiplatelet effects. Further experiments validated our method and showed that better antiplatelet activity was exerted by the optimized combination than the individual component or other combinations. Our findings suggested that the proposed multiobjective optimization approach is a novel method for multicomponent drug design.