Abstract:

Pharmaceutical formulations are not only related to the national economy and people's livelihood but also the strategic focus of national security and technological competition. Theoretical calculations play an important role in the design of pharmaceutical formulation, and modern theoretical calculation methods of pharmaceutical formulation design have been paid much attention. Theoretical calculation has important applications in the design of pharmaceutical formulations. In recent years, the development models of pharmaceutical formulations have gradually changed to the big data-driven intelligent design model with the rapid development of emerging technologies such as artificial intelligence. This article first explains the importance of theoretical calculations in the design of pharmaceutical formulations. Then, the review focuses on the current research status of theoretical calculations in pharmaceutical formulation design. Among them, various calculation methods and advantages/disadvantages were analyzed and summarized in depth such as molecular simulation, thermodynamic calculation, and artificial intelligence. On these bases, the challenges and prospects that theoretical calculations faced in designing pharmaceutical formulations were discussed. This review can provide reference and guidance for the intelligent design of pharmaceutical formulations.

Key words: pharmaceutical formulation, theoretical calculation, molecular simulation, thermodynamic calculation, artificial intelligence

摘要：

药物制剂不仅关系国计民生，而且也是国家安全和科技竞争的战略重点。理论计算在药物制剂设计过程中发挥了重要作用，有关药物制剂设计中的现代理论计算方法一直备受关注。近年来，随着人工智能等新兴技术的飞速发展，药物制剂的研发模式也逐渐向大数据驱动的智能设计模式转变。首先，阐述了理论计算在药物制剂设计中的重要性。然后，重点探讨了药物制剂设计中理论计算的研究现状，分别对分子模拟、热力学计算和人工智能等方法进行了归纳和总结，深入分析了各类方法的优缺点。在此基础上，讨论了理论计算在药物制剂设计中面临的挑战，并对其未来发展方向提出了展望，有望为药物制剂的智能设计提供参考与指导。

关键词: 药物制剂, 理论计算, 分子模拟, 热力学计算, 人工智能