Regression Study of Odorant Chemical Space, Molecular Structural Diversity, and Natural Language Description

被引：1

作者：

Harada, Yuki ^{[1
]}

Maeda, Shuichi ^{[1
]}

Shen, Junwei ^{[1
]}

Misonou, Taku ^{[2
]}

Hori, Hirokazu ^{[2
]}

Nakamura, Shinichiro ^{[1
]}

机构：

[1] Kumamoto Univ, Lab Data Sci, Prior Org Innovat & Excellence, Kumamoto 8608555, Japan

[2] Univ Yamanashi, Kofu 4008510, Japan

来源：

ACS OMEGA | 2024年 / 9卷 / 23期

关键词：

CLASSIFICATION; PERCEPTION;

D O I：

10.1021/acsomega.4c02268

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Odor is analyzed on the human olfactometry systems in various steps. The mapping from chemical structures to olfactory perceptions of smell is an extremely challenging task. Scientists have been unable to find a measure to distinguish the perceptual similarity between odorants. In this study, we report regression analysis and visualization based on the odorant chemical space. We discuss the relation between the odor descriptors and their structural diversity for odorants groups associated with each odor descriptor. We studied the influence of structural diversity on the odor descriptor predictability. The results suggest that the diversity of molecular structures, which is associated with the same odor descriptor, is related to the resolutional confusion with the odor descriptor.

引用

页码：25054 / 25062

页数：9

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