Takane Shin-ya, Mitchell John B O
Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
Org Biomol Chem. 2004 Nov 21;2(22):3250-5. doi: 10.1039/B409802A. Epub 2004 Sep 28.
Structure-odour relationship analyses using hierarchical clustering were carried out on a diverse dataset of 47 molecules. These molecules were divided into seven odour categories: ambergris, bitter almond, camphoraceous, rose, jasmine, muguet, and musk. The alignment-independent descriptor EVA (EigenVAlue) was used as the molecular descriptor. The results were compared with those of another kind of descriptor, the UNITY 2D fingerprint. The dendrograms obtained with these descriptors were compared with the seven odour categories using the adjusted Rand index. The dendrograms produced by EVA consistently outperformed those from UNITY 2D in reproducing the experimental odour classifications of these 47 molecules.
使用层次聚类对47种分子的不同数据集进行了结构-气味关系分析。这些分子被分为七个气味类别：龙涎香、苦杏仁、樟脑味、玫瑰、茉莉、铃兰和麝香。与分子结构无关的描述符EVA（特征值）被用作分子描述符。将结果与另一种描述符——UNITY 2D指纹的结果进行了比较。使用调整后的兰德指数将用这些描述符获得的树状图与七个气味类别进行了比较。在重现这47种分子的实验气味分类方面，由EVA生成的树状图始终优于来自UNITY 2D的树状图。
