整合基于物理的模拟与数据驱动的深度学习是开发针对主要蛋白酶的抑制剂的强有力的战略

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Yanqing Yang1, Yangwei Jiang1, Dong Zhang1

  • 1Institute of Quantitative Biology, College of Life Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China.

Journal of chemical information and modeling
|August 6, 2025
PubMed
概括

一个新的计算管道Deep-CovBoost结合了人工智能和模拟来优化冠状病毒蛋白酶抑制剂. 这种方法通过识别增强病毒结合亲和力的有力化合物来加速药物发现.

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