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Updated: May 23, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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基于机器学习的氧胺催化剂活动预测及其结构-活动关系研究研究

Xiaoke Zhou1, Sisi He1, Min Xiao1

  • 1College of Chemistry and Chemical Engineering, Guangxi Key Laboratory of Electrochemical Energy Materials, Guangxi University, Nanning, 530004, China.

Molecular diversity
|March 7, 2025
PubMed
概括

机器学习 (ML) 模型预测Ti-phenoxy-imine (FI-Ti) 催化剂活性. 确定了ODI_HOMO_1_Neg_Average GGI2等关键描述符,为催化剂设计提供了基于数据的方法.

关键词:
在 DFT 方面,它是最重要的.描述器描述器是一个描述器.FI 催化活动 FI 催化活动机器学习是机器学习.乙烯基聚合物的聚合.

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