Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK.
Department of Pure Mathematics and Mathematical Statistics, University of Cambridge, Cambridge, UK.
Methods Mol Biol. 2022;2390:1-59. doi: 10.1007/978-1-0716-1787-8_1.
Artificial intelligence (AI) has undergone rapid development in recent years and has been successfully applied to real-world problems such as drug design. In this chapter, we review recent applications of AI to problems in drug design including virtual screening, computer-aided synthesis planning, and de novo molecule generation, with a focus on the limitations of the application of AI therein and opportunities for improvement. Furthermore, we discuss the broader challenges imposed by AI in translating theoretical practice to real-world drug design; including quantifying prediction uncertainty and explaining model behavior.
人工智能（AI）近年来发展迅速，并成功应用于药物设计等实际问题。在本章中，我们回顾了人工智能在虚拟筛选、计算机辅助合成规划和从头分子生成等药物设计问题中的最新应用，重点讨论了其中人工智能应用的局限性和改进机会。此外，我们还讨论了人工智能在将理论实践转化为实际药物设计方面所带来的更广泛挑战；包括量化预测不确定性和解释模型行为。
