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SynthMol:一种药物安全预测框架,将图形注意力和分子描述器集成到预训练的几何模型中

Zidong Su1, Rong Zhang1, Xiaoyu Fan1

  • 1MOE Key Laboratory of Bioinformatics, State Key Laboratory of Molecular Oncology, Beijing Frontier Research Center for Biological Structure, School of Pharmaceutical Sciences, Tsinghua University, Beijing 100084, China.

Journal of chemical information and modeling
|February 25, 2025
PubMed
概括

深度学习框架SynthMol通过整合3D结构特征和图形注意力网络来增强药物安全预测. 这种先进的分子性质预测工具可以提高药物开发中关键安全性评估的准确性.

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