ArticleFrontiers in chemistry2019
Finding Constellations in Chemical Space Through Core Analysis.
Article in Frontiers in chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Democratizing Artificial Intelligence in Toxicology: Real-World Applications and Automated Computational Workflows.Chemical research in toxicology · 2026Review
- Chemical space visualization at scale: a survey of end-to-end pipelines and dataset-size archetypes.Journal of cheminformatics · 2026Review
- Constellation Plots in KNIME: An Automated Scaffold-Based Workflow for Interactive Chemical Space Visualization.Molecular informatics · 2026Article
- Natural Products Repository of Costa Rica (NAPRORE-CR): An Open-Access Database.Journal of chemical information and modeling · 2025Article
- Molecular similarity: Theory, applications, and perspectives.Artificial intelligence chemistry · 2024Article
- Exploring fatty acids from royal jelly as a source of histone deacetylase inhibitors: from the hive to applications in human well-being and health.Epigenetics · 2024Article
- Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow.Journal of cheminformatics · 2024Article
- Hilbert-curve assisted structure embedding method.Journal of cheminformatics · 2024Article
- Enhancing structural diversity through chemical engineering of Ambrosia tenuifolia extract for novel anti-glioblastoma compounds.Scientific reports · 2024Article
- A systematic study of key elements underlying molecular property prediction.Nature communications · 2023Article
- ChemMaps.com v2.0: exploring the environmental chemical universe.Nucleic acids research · 2023Article
- Design and Development of COX-II Inhibitors: Current Scenario and Future Perspective.ACS omega · 2023Review
- Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study.Frontiers in pharmacology · 2023Review
- Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK).Journal of cheminformatics · 2022Article
- Progress on open chemoinformatic tools for expanding and exploring the chemical space.Journal of computer-aided molecular design · 2022Article
- Cheminformatics analysis of molecular datasets of transcription factors associated with quorum sensing inRSC advances · 2022Article
- Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications.Molecules (Basel, Switzerland) · 2021Review
- Recent efforts for drug identification from phytochemicals against SARS-CoV-2: Exploration of the chemical space to identify druggable leads.Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association · 2021Article
- SANCDB: an update on South African natural compounds and their readily available analogs.Journal of cheminformatics · 2021Article
- Tubulin Inhibitors: A Chemoinformatic Analysis Using Cell-Based Data.Molecules (Basel, Switzerland) · 2021Article
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2 authors.
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Abstract
Herein we introduce the constellation plots as a general approach that merges different and complementary molecular representations to enhance the information contained in a visual representation and analysis of chemical space. The method is based on a combination of a sub-structure based representation and classification of compounds with a "classical" coordinate-based representation of chemical space. A distinctive outcome of the method is that organizing the compounds in analog series leads to the formation of groups of molecules, aka "constellations" in chemical space. The novel approach is general and can be used to rapidly identify, for instance, insightful and "bright" Structure-Activity Relationships (StARs) in chemical space that are easy to interpret. This kind of analysis is expected to be especially useful for lead identification in large datasets of unannotated molecules, such as those obtained through high-throughput screening. We demonstrate the application of the method using two datasets of focused inhibitors designed against DNMTs and AKT1.
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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.