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Updated: May 12, 2025

A Knowledge Graph Approach to Elucidate the Role of Organellar Pathways in Disease via Biomedical Reports
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预测OATP1B1的抑制剂通过异质的OATP-连接体相互作用图神经网络 (HOLIgraph)

Mehrsa Mardikoraem1,2, Joelle N Eaves1,2, Theodore Belecciu1,2

  • 1Department of Chemical Engineering and Materials Science, Michigan State University, 428 S Shaw Ln, East Lansing, MI, 48824, USA.

Journal of cheminformatics
|May 5, 2025
PubMed
概括

通过有机离子载体聚 (OATPs) 介导的药物相互作用的预测现在更准确地使用HOLIgraph,一种新的计算模型. 这种先进的方法提高了OATP抑制的预测能力,提高了药物安全性.

关键词:
药物相互作用 药物相互作用在GNN中,GNN是最重要的.机器学习 机器学习分子建模分子建模

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