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通过分子级图形建模和子图形信息瓶,改进和可解释的细胞染色体P450介导代谢预测

Yi Li1, Qin-Wei Xu1, Guo-Lei Jian1

  • 1College of Mathematics and Computer Science, Dali University, Dali 671003, China.

Journal of chemical information and modeling
|November 27, 2024
PubMed
概括

GraphCySoM是一种新的图形神经网络模型,通过细胞染色体P450 (CYP) 酶准确预测药物代谢部位 (SoM). 这种可解释的方法提供了计算效率,并推动了药物发现.

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