ArticleJournal of cheminformatics2014
Expanding the fragrance chemical space for virtual screening.
Article in Journal of cheminformatics, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 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
15 citing papers in PubMed, 45 citations in OpenAlex.
- PharmaGNN: a model for odor prediction based on graph neural networks.Journal of the science of food and agriculture · 2026Article
- Molecular simulation-based 3D structural construction of olfactory receptor with agonist binding.Journal of computer-aided molecular design · 2025Article
- ProfhEX: AI-based platform for small molecules liability profiling.Journal of cheminformatics · 2023Article
- Assessing How Chemical Exposures Affect Human Health.LC GC Europe · 2023Article
- Article
- Transport features predict if a molecule is odorous.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Imputation of sensory properties using deep learning.Journal of computer-aided molecular design · 2021Article
- Identification of VOCs in essential oils extracted using ultrasound- and microwave-assisted methods from sweet cherry flower.Scientific reports · 2021Article
- GEN: highly efficient SMILES explorer using autodidactic generative examination networks.Journal of cheminformatics · 2020Article
- Use of machine learning to identify novel, behaviorally active antagonists of the insect odorant receptor co-receptor (Orco) subunit.Scientific reports · 2019Article
- Computational modeling of the olfactory receptor Olfr73 suggests a molecular basis for low potency of olfactory receptor-activating compounds.Communications biology · 2019Article
- Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go?Bioanalysis · 2017Article
- BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry.Molecular informatics · 2016Article
- Web-based 3D-visualization of the DrugBank chemical space.Journal of cheminformatics · 2016Article
- Lost in chemical space? Maps to support organometallic catalysis.Chemistry Central journal · 2015Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The properties of fragrance molecules in the public databases SuperScent and Flavornet were analyzed to define a "fragrance-like" (FL) property range (Heavy Atom Count ≤ 21, only C, H, O, S, (O + S) ≤ 3, Hydrogen Bond Donor ≤ 1) and the corresponding chemical space including FL molecules from PubChem (NIH repository of molecules), ChEMBL (bioactive molecules), ZINC (drug-like molecules), and GDB-13 (all possible organic molecules up to 13 atoms of C, N, O, S, Cl). The FL subsets of these databases were classified by MQN (Molecular Quantum Numbers, a set of 42 integer value descriptors of molecular structure) and formatted for fast MQN-similarity searching and interactive exploration of color-coded principal component maps in form of the FL-mapplet and FL-browser applications freely available at http://www.gdb.unibe.ch. MQN-similarity is shown to efficiently recover 15 different fragrance molecule families from the different FL subsets, demonstrating the relevance of the MQN-based tool to explore the fragrance chemical space.
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.