基于靶标结合的作用机制是小分子化学实体药物体外药效活性筛选的主要技术手段。近年来发现传统的药物与受体靶标结合研究存在明显的缺陷，体外试验数据（IC50值）与体内药效活性相关性较差。最新的研究表明：与体内药效密切相关的关键参数是药物-靶标结合动力学的靶点占有率。. 本项目首先以黄嘌呤氧化酶作为靶标，以3个上市药物为模型药物，建立基于黄嘌呤氧化酶药-靶结合的药物细胞靶点占有率的数学模型与算法。再以3个潜在抑制剂化合物对模型进行验证。最后采用建立的数学模型评价中药成分的细胞内靶点占有率，并通过细胞试验加以验证。

Knowledge of the mechanism, based on drug-target binding, is a dominating technological method to screen activity for small molecule entity drugs in vitro. In recent years, striking defects have been found in traditional drug-receptor target binding research, which contributes to the poor correlations between test data in vitro and pharmacodynamic activity in vivo. The latest studies have shown that the key parameter relevant with pharmacodynamics activity in vivo is target occupancy based on drug-target binding kinetics.. In this project, we , firstly, establish a mathematical model and algorithm of endocellular target occupancy rate of drug- target , choosing xanthine oxidase as target and selecting three listed drugs as model drugs. Then, the model was validated with three potential inhibitor compounds. Finally, we use established mathematical model to evaluate intracellular target occupancy of components of traditional Chinese medicine, and verify the results by cell experiment.