ArticleJournal of cheminformatics2012
CheS-Mapper - Chemical Space Mapping and Visualization in 3D.
Article in Journal of cheminformatics, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 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
21 citing papers in PubMed.
- Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure-activity relationship (q-RASAR) with the application of machine learning.Critical reviews in toxicology · 2024Review
- MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models.Journal of cheminformatics · 2024Article
- Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis.Scientific reports · 2020Article
- iBioProVis: interactive visualization and analysis of compound bioactivity space.Bioinformatics (Oxford, England) · 2020Article
- Challenges in working towards an internal threshold of toxicological concern (iTTC) for use in the safety assessment of cosmetics: Discussions from the Cosmetics Europe iTTC Working Group workshop.Regulatory toxicology and pharmacology : RTP · 2019Review
- Knowledge discovery through chemical space networks: the case of organic electronics.Journal of molecular modeling · 2019Article
- Chemical space exploration guided by deep neural networks.RSC advances · 2019Article
- Predicting drug activity against cancer cells by random forest models based on minimal genomic information and chemical properties.PloS one · 2019Article
- Annonacin promotes selective cancer cell death via NKA-dependent and SERCA-dependent pathways.Cell death & disease · 2018Article
- HIVprotI: an integrated web based platform for prediction and design of HIV proteins inhibitors.Journal of cheminformatics · 2018Article
- aBiofilm: a resource of anti-biofilm agents and their potential implications in targeting antibiotic drug resistance.Nucleic acids research · 2018Article
- Modeling Chronic Toxicity: A Comparison of Experimental Variability With (Q)SAR/Read-Across Predictions.Frontiers in pharmacology · 2018Article
- Scaffold Hunter: a comprehensive visual analytics framework for drug discovery.Journal of cheminformatics · 2017Article
- ChemTreeMap: an interactive map of biochemical similarity in molecular datasets.Bioinformatics (Oxford, England) · 2016Article
- Open source molecular modeling.Journal of molecular graphics & modelling · 2016Review
- How frequently do clusters occur in hierarchical clustering analysis? A graph theoretical approach to studying ties in proximity.Journal of cheminformatics · 2016Article
- Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability.Journal of cheminformatics · 2016Article
- Innovative Strategies to Develop Chemical Categories Using a Combination of Structural and Toxicological Properties.Frontiers in pharmacology · 2016Article
- Web-based 3D-visualization of the DrugBank chemical space.Journal of cheminformatics · 2016Article
- Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning.Journal of cheminformatics · 2016Article
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.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoinformatics. It is important, yet difficult to understand the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. To that respect, visualization tools can help to better comprehend the underlying correlations. Our recently developed 3D molecular viewer CheS-Mapper (Chemical Space Mapper) divides large datasets into clusters of similar compounds and consequently arranges them in 3D space, such that their spatial proximity reflects their similarity. The user can indirectly determine similarity, by selecting which features to employ in the process. The tool can use and calculate different kind of features, like structural fragments as well as quantitative chemical descriptors. These features can be highlighted within CheS-Mapper, which aids the chemist to better understand patterns and regularities and relate the observations to established scientific knowledge. As a final function, the tool can also be used to select and export specific subsets of a given dataset for further analysis.
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.