机器学习模型对分子指纹进行了比较研究,用于解码气味.
Jinyoung Suh1, Yeonju Hong2, Chunho Park2
1R&I Center, COSMAX Inc., Seongnam-si, Gyeonggi-do, Republic of Korea. jyseo@cosmax.com.
Communications chemistry
|September 25, 2025
概括
机器学习模型通过分析分子结构来准确预测香味气味. 摩根指纹与XGBoost的表现优于其他方法,揭示了一个可解释的气味空间,用于香水开发.
科学领域:
- 计算化学是一种计算化学.
- 化学信息学 化学信息学
- 感官科学是一种感官科学.
背景情况:
- 分子结构和气味感知之间的关系对于香味的发展至关重要.
- 精确的in silico气味预测仍然是感官科学中的一个挑战.
研究的目的:
- 为了比较机器学习方法来预测香味气味.
- 评估分子指纹与经典描述符的有效性.
主要方法:
- 基准测试随机森林,极端梯度增强 (XGBoost) 和轻梯度增强机器.
- 使用功能组指纹,分子描述符和摩根结构指纹在8681个化合物的数据集上.
- 使用AUROC和AUPRC指标评估模型性能.
主要成果:
- 基于摩根指纹的XGBoost模型实现了最高的歧视性能 (AUROC 0.828,AUPRC 0.237).
- 与基于描述器的模型相比,分子指纹显示了对嗅觉线索的优越表示能力.
- 一个连续的,可解释的气味空间被揭示出来,与感知和化学关系保持一致.
结论:
- 分子指纹,特别是摩根指纹,对于in silico气味预测非常有效.
- 机器学习,特别是XGBoost,可以显著推进数据驱动的嗅觉研究.
- 这项工作使下一代气味和感官科学预测模型成为可能.
相关概念视频
Olfaction
48.1K
The sense of smell is achieved through the activities of the olfactory system. It starts when an airborne odorant enters the nasal cavity and reaches olfactory epithelium (OE). The OE is protected by a thin layer of mucus, which also serves the purpose of dissolving more complex compounds into simpler chemical odorants. The size of the OE and the density of sensory neurons varies among species; in humans, the OE is only about 9-10 cm2.
The olfactory receptors are embedded in the cilia of the...
The olfactory receptors are embedded in the cilia of the...
48.1K
Physiology of Smell and Olfactory Pathway
12.3K
Humans detect odors with the help of specialized cells located in the upper part of the nasal cavity, called olfactory receptor neurons (ORNs). ORNs possess hair-like structures called cilia, which are receptive to sensations from the inhaled air. When an odorant molecule binds to a specific receptor on the cell of the cilia, it leads to a series of events that ultimately cause the ORN to send electrical signals to the olfactory bulb in the brain through the olfactory nerves.
The olfactory...
The olfactory...
12.3K
Modern Molecular Taxonomy
590
Advancements in molecular biology have revolutionized the identification and characterization of bacteria, with multiple methods leveraging DNA sequencing for enhanced precision. As sequencing technologies improve and costs decline, these approaches are increasingly used in clinical, environmental, and evolutionary studies.Multilocus Sequence Typing (MLST) examines several housekeeping genes, essential chromosomal genes encoding cellular functions, to distinguish strains. Approximately...
590


