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Updated: Jul 25, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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ADis-QSAR:一种基于化合物的生物活性差异的机器学习模型

Gyoung Jin Park1, Nam Sook Kang2

  • 1Graduate School of New Drug Discovery and Development, Chungnam National University, 99 Daehak-ro,Yuseong-gu, Daejeon, 34134, Korea.

Journal of computer-aided molecular design
|June 29, 2023
PubMed
概括

一个新的活性差异-定量结构-活性关系 (ADis-QSAR) 模型通过创建更好地捕捉化合物活性差异的分子描述符来增强药物发现. 这种方法提高了预测准确度,并减少了假阳性.

关键词:
机器学习是机器学习.分子指纹的分子指纹.在QSAR中使用QSAR.虚拟选是一个虚拟的选.

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