Molecular fragmentation as a crucial step in the AI-based drug development pathway

• DOI: 10.1038/s42004-024-01109-2
• Publication Date: 2024-02-01T06:02:41Z
• Authors: Shao Jinsong; Jia Qifeng; Chen Xing; Yajie Hao; Li Wang
• Keywords: Fragmentation

The AI-based small molecule drug discovery has become a significant trend at the intersection of computer science and life sciences. In pursuit novel compounds, fragment-based emerged as approach. Generative Pre-trained Transformers (GPT) model showcased remarkable prowess across various domains, rooted in its pre-training representation learning fundamental linguistic units. Analogous to natural language, molecular encoding, form chemical necessitates fragmentation aligned with specific logic for accurate encoding. This review provides comprehensive overview current state art fragmentation. We systematically summarize approaches applications techniques, special emphasis on characteristics scope applicability each technique, discuss their applications. also provide an outlook development trends including some potential research directions challenges.