大数据和人工智能（AI）技术不仅可以对海量的生物医学数据进行准确和综合地分析，而且可以帮助构建药物设计领域的预测模型。随着算法和统计方法的发展，大数据和AI技术已应用于计算机辅助药物设计（CADD）。CADD可被用于有效克服药物设计领域的困难，从而高效地设计和开发新药。介绍了药物设计和发现过程中数据预处理和建模步骤、药物设计和发现过程中基于AI的建模方法、大数据和AI技术在CADD中的最新应用，以期为我国药物设计和开发提供参考。

Big data and artificial intelligence (AI) techniques not only enable the accurate and comprehensive analysis of massive biomedical data, but also assist the development of predictive models in the field of drug design. With the development of computational and statistical methods, big data and AI techniques have been used for computer-aided drug design (CADD). CADD can be used to overcome troubles in the field of drug design, so as to effectively and efficiently design and develop new drugs. The steps of data pre-processing and development of models during drug design and development, AI-based modeling Methods during drug design and development, recent applications of big data and AI-driven technologies in CADD were introduced, so as to provide some references for drug design and development in China.

中国食品药品检定研究院学科带头人课题（2021X2）；江苏省新药一站式高效非临床评价公共服务平台建设项目（BM2021002）