计算机辅助药物设计是近年来建立在药学和计算机分子模拟理论基础上的一门交叉学科。由于新药研发存在周期长、费用高和成功率低等特点，人工智能药物设计作为计算机辅助药物设计领域的一个热点方向，已被应用到药物研发的各个阶段。其作为创新药物研究与开发的一门崭新技术，它大大加快了新药设计的速度，节省了创新药物研发工作的人力和物力，使药物科学家能够以理论作指导，有目的地开发新药，是药物研发相关专业学生必须要了解和掌握的基本技能之一。本课程介绍了新药研发概述及计算机辅助药物设计与人工智能药物设计在创新药物研发中的地位和作用，及其主要策略方法和技术。介绍了生物分子的化学表征方法，基于分子表征的无监督训练方法，分子性质预测，智能分子生成，基于人工智能的药物-靶标相互作用预测，基于人工智能的药物-药物相互作用预测，生物医药知识图谱，基于深度学习的分子逆合成设计。重点讲解人工智能药物设计的意义、作用和基本研究方法，并选用部分典型成功案例进行课程实践。并结合国内外最新研究成果，介绍该学科最新进展。 Computer-aided drug design is an interdisciplinary subject based on the theory of pharmacy and computer molecular simulation technologies in recent years. Due to the long cycle, high cost and low success rate of new drug research and development, artificial intelligence drug design, as a hot topic in the field of computer-aided drug design, has been applied to all stages of drug research and development. As a brand-new technology in the research and development of innovative drugs, it greatly accelerates the design of new drugs, saves manpower and material resources in the research and development of innovative drugs, and enables pharmaceutical scientists to develop new drugs purposefully under the guidance of theory, which is one of the basic skills that must be understood and mastered by R&D-related major students. This course introduces the overview of new drug research and development, the status and role of computer-aided drug design and artificial intelligence drug design in innovative drug research and development, as well as the main strategies, methods and technologies. It mainly introduces chemical characterization methods of biomolecules, unsupervised training methods based on molecular characterization, molecular property prediction, intelligent molecule generation, drug-target interaction prediction based on artificial intelligence, drug-drug interaction prediction based on artificial intelligence, biomedical knowledge mapping, molecular inverse synthesis design based on deep learning. The significance, function and basic research methods of artificial intelligence drug design are mainly explained, and some typical successful cases are selected for course practice. Combined with the latest research results at home and abroad, the latest progress of this subject is introduced.