ArticlePloS one2021
Smell compounds classification using UMAP to increase knowledge of odors and molecular structures linkages.
Article in PloS one, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
11 citing papers in PubMed, 15 citations in OpenAlex.
- Identification of STAT3 phosphorylation inhibitors using generative deep learning, virtual screening, molecular dynamics simulations, and biological evaluation for non-small cell lung cancer therapy.Molecular diversity · 2025Article
- Predicting the low-level and extremely low-threshold compounds in Baijiu: uniform manifold approximation and projection.Food chemistry: X · 2025Article
- Predicting odor from vibrational spectra: a data-driven approach.Scientific reports · 2024Article
- Pred-O3, a web server to predict molecules, olfactory receptors and odor relationships.Nucleic acids research · 2024Article
- Combining the Classification and Pharmacophore Approaches to Understand Homogeneous Olfactory Perceptions at Peripheral Level: Focus on Two Aroma Mixtures.Molecules (Basel, Switzerland) · 2023Article
- Association between the Classification of the Genus of Batrachospermaceae (Rhodophyta) and the Environmental Factors Based on Machine Learning.Plants (Basel, Switzerland) · 2022Article
- Low-Molecular Weight Small Molecules Can Potently Bind RNA and Affect Oncogenic Pathways in Cells.Journal of the American Chemical Society · 2022Article
- Application of artificial intelligence to decode the relationships between smell, olfactory receptors and small molecules.Scientific reports · 2022Article
- Synthesis of Cyclic Fragrances via Transformations of Alkenes, Alkynes and Enynes: Strategies and Recent Progress.Molecules (Basel, Switzerland) · 2022Review
- A topological data analysis-based method for gait signals with an application to the study of multiple sclerosis.PloS one · 2022Article
- Biocatalytic Production of Aldehydes: Exploring the Potential ofBiomolecules · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This study aims to highlight the relationships between the structure of smell compounds and their odors. For this purpose, heterogeneous data sources were screened, and 6038 odorant compounds and their known associated odors (162 odor notes) were compiled, each individual molecule being represented with a set of 1024 structural fingerprint. Several dimensional reduction techniques (PCA, MDS, t-SNE and UMAP) with two clustering methods (k-means and agglomerative hierarchical clustering AHC) were assessed based on the calculated fingerprints. The combination of UMAP with k-means and AHC methods allowed to obtain a good representativeness of odors by clusters, as well as the best visualization of the proximity of odorants on the basis of their molecular structures. The presence or absence of molecular substructures has been calculated on odorant in order to link chemical groups to odors. The results of this analysis bring out some associations for both the odor notes and the chemical structures of the molecules such as "woody" and "spicy" notes with allylic and bicyclic structures, "balsamic" notes with unsaturated rings, both "sulfurous" and "citrus" with aldehydes, alcohols, carboxylic acids, amines and sulfur compounds, and "oily", "fatty" and "fruity" characterized by esters and with long carbon chains. Overall, the use of UMAP associated to clustering is a promising method to suggest hypotheses on the odorant structure-odor relationships.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.