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GeoDILI:一个强大的和可解释的模型,用于药物诱导的肝损伤预测,使用基于图形神经网络的分子几何表示

Wenxuan Wu1, Jiayu Qian2, Changjie Liang1

  • 1Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China.

Chemical research in toxicology
|October 15, 2023
PubMed
概括

GeoDILI使用分子几何学准确预测药物诱导的肝损伤 (DILI). 这种可解释图形神经网络的性能优于现有模型,有助于开发更安全的药物.

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