文献类型：期刊文献

英文题名：Introduction: The Development of Artificial Intelligence and Drug Design

作者：Li, Honglin[1,2]

机构：[1] Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University, Shanghai, China; [2] Shanghai Key Laboratory of New Drug Design, State Key Laboratory of Bioreactor Engineering, School of Pharmacy, East China University of Science & Technology, Shanghai, China

年份：2025

起止页码：1

外文期刊名：Artificial Intelligence for Drug Design

收录：EI(收录号：20262620987541)

语种：英文

外文关键词：Decision making - Deep learning - Drug discovery - Drug products - Learning systems

摘要：Artificial Intelligence (AI) has rapidly evolved into a transformative force in pharmaceutical research, reshaping the landscape of drug discovery and development. Leveraging advances in machine learning (ML) and deep learning (DL), AI enables the efficient analysis of massive biological and chemical datasets, facilitates accurate target identification, and accelerates lead compound optimization. Traditional drug discovery is costly, time-consuming, and characterized by high attrition rates, whereas AI-driven approaches significantly enhance prediction accuracy and decision-making efficiency across all stages of drug R&D. Recent breakthroughs such as AlphaFold3, RFdiffusion, ProteinGenerator, and PISTE exemplify how AI can precisely predict protein structures, model biomolecular interactions, and design novel therapeutic candidates with unprecedented speed and reliability. Despite these achievements, challenges remain in data accessibility, model interpretability, and multi-objective optimization. Addressing these issues will be key to realizing AI’s full potential in ushering in a new era of intelligent, efficient, and low-cost drug development. ? Chemical Industry Press 2026.