ArticleJournal of chemical information and modeling2016
Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples.
Article in Journal of chemical information and modeling, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
What it found
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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
13 citing papers in PubMed.
- Tautomerism induces bending and twisting of biogenic crystals.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World.Chemical research in toxicology · 2025Review
- Virtual screening: hope, hype, and the fine line in between.Expert opinion on drug discovery · 2025Review
- Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations.Journal of chemical theory and computation · 2024Article
- Favipiravir-Tautomeric and Complexation Properties in Solution.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Review
- canSAR chemistry registration and standardization pipeline.Journal of cheminformatics · 2022Article
- Exploring the octanol-water partition coefficient dataset using deep learning techniques and data augmentation.Communications chemistry · 2021Article
- Pattern-free generation and quantum mechanical scoring of ring-chain tautomers.Journal of computer-aided molecular design · 2021Article
- Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.Journal of chemical information and modeling · 2020Article
- Tautomer Database: A Comprehensive Resource for Tautomerism Analyses.Journal of chemical information and modeling · 2020Article
- Favipiravir tautomerism: a theoretical insight.Theoretical chemistry accounts · 2020Article
- Assessment of tautomer distribution using the condensed reaction graph approach.Journal of computer-aided molecular design · 2018Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
Abstract
We investigated how many cases of the same chemical sold as different products (at possibly different prices) occurred in a prototypical large aggregated database and simultaneously tested the tautomerism definitions in the chemoinformatics toolkit CACTVS. We applied the standard CACTVS tautomeric transforms plus a set of recently developed ring-chain transforms to the Aldrich Market Select (AMS) database of 6 million screening samples and building blocks. In 30 000 cases, two or more AMS products were found to be just different tautomeric forms of the same compound. We purchased and analyzed 166 such tautomer pairs and triplets by
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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.