计算科学的高速发展不断为药物发现领域带来革新与机遇。伴随着生命科学领域数据的持续增长和计算硬件设备的迭代更新，计算化学以及化学信息学愈发在临床前药物设计领域为科研人员提供不可或缺的支撑。本文围绕计算机辅助药物设计(computer-aided drug design, CADD)和人工智能药物设计(artificial intelligence-driven drug design, AIDD)两大主题，简要阐述计算科学和药物发现在学科交叉中的探索和创新，以及针对临床前小分子药物的应用和进展。

The rapid advancement of computational science continues to drive innovation and create opportunities in the field of drug discovery. With the ongoing expansion of data in the life sciences and the iterative improvement of computational hardware, computational chemistry and cheminformatics have become indispensable tools for researchers in preclinical drug design. This article focuses on two key themes — computer-aided drug design (CADD) and artificial intelligence-driven drug design (AIDD) — to provide a concise overview of the interdisciplinary exploration and innovation at the intersection of computational science and drug discovery, as well as the applications and progress related to preclinical small-molecule drug development.