Advances of artificial intelligence technology in the discovery and optimization of lead compounds
10.16438/j.0513-4870.2024-0221
- VernacularTitle:人工智能技术在先导化合物发现与优化中的应用进展
- Author:
Zi-yue LI
;
Kai-yuan CONG
;
Shi-qi WU
;
Qi-hua ZHU
;
Yun-gen XU
;
Yi ZOU
- Publication Type:Research Article
- Keywords:
artificial intelligence;
rug discovery;
lead compound;
virtual screening;
molecular generation
- From:
Acta Pharmaceutica Sinica
2024;59(9):2443-2453
- CountryChina
- Language:Chinese
-
Abstract:
In recent years, artificial intelligence (AI) technology has advanced rapidly and has been widely applied in various fields such as medicine and pharmacy, accelerating the drug development process. Focusing on the application of AI in the discovery and optimization of lead compounds, this review provides a detailed introduction to AI-assisted virtual screening and molecular generation methods for discovering lead compounds, while particularly highlighting the cases of AI-drived drugs into clinical trials. Additionally, we briefly outline the application of AI basic algorithm models in quantitative structure-activity relationship (QSAR) and drug repurposing, offering insights for AI-based drug discovery.
