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Updated: Jul 14, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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MASSA算法:用于QSAR建模的训练和测试子集的自动化理性抽样

Gabriel Corrêa Veríssimo1, Simone Queiroz Pantaleão2, Philipe de Olveira Fernandes1

  • 1Department of Pharmaceutical Products, Faculty of Pharmacy, Federal University of Minas Gerais, Belo Horizonte, MG, 31270-901, Brazil.

Journal of computer-aided molecular design
|October 7, 2023
PubMed
概括

本研究介绍了MASSA,这是一个Python工具,用于定量结构-活动关系 (QSAR) 建模中的理性数据集采样. MASSA通过智能地将数据分为训练和测试集来提高模型可靠性和验证指标.

关键词:
集群集成是指集群集成.计算机辅助药物设计层次的集群分析 (HCA)K 模式的 K 模式在这里,Python是Python.在QSAR中使用QSAR.培训和测试采样培训和测试采样

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