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利用机器学习通过分子特性预测细胞染色体P450抑制

Hamza Zahid1, Hilal Tayara2, Kil To Chong3,4

  • 1Department of Electronics and Information Engineering, Jeonbuk National University, Jeonju, 54896, South Korea.

Archives of toxicology
|April 15, 2024
PubMed
概括

预测细胞染色体P450 (CYP) 异酶抑制对于避免药物相互作用至关重要. 使用摩根指纹的机器学习模型在预测关键CYP酶 (1A2,2C9,2C19,2D6,3A4) 的抑制方面表现出高准确度.

关键词:
人工智能的人工智能是人工智能.细胞染色体P450的使用.药物发现 药物发现药物相互作用 药物相互作用抑制预测抑制的预测.在MACCS关键指纹的指纹.机器学习是机器学习.摩根的指纹 摩根的指纹在RDKit的指纹.斯米莱斯 (SMILES) 是一个有趣的小孩.

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