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Updated: Jan 16, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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使用整体机器学习和分子描述器对法医化合物的保留时间预测

Asena Avci Akca1, Sefa Akca2

  • 1Akdeniz University, Department of Biology, Antalya, Türkiye.

Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
|October 5, 2025
PubMed
概括

使用整体机器学习模型预测保留时间 (RTs) 显著提高了法医毒理学工作流程. 使用广泛的分子描述器的XGBoost在对各种法医化合物的RT预测中取得了最高的准确性.

关键词:
法医毒理学 法医毒理学机器学习 机器学习分子描述器分子描述器量化结构与保留关系的关系.保留时间预测预测.

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