ArticleChemical science2022
The DP5 probability, quantification and visualisation of structural uncertainty in single molecules.
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 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.
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Who cites it
9 citing papers in PubMed, 36 citations in OpenAlex.
- End-to-end molecular structure elucidation from multimodal NMR spectra images using vision transformers.Chemical science · 2026Article
- End-to-end multimodal structure elucidation from raw spectra combining contrastive learning and evolutionary algorithms.Nature communications · 2026Article
- DP5 without DFT: uncertainty-calibrated graph neural net accelerates structure confirmationChemical science · 2026Article
- Rethinking Nature's Pharmacy: AI Era and Natural Product Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2026Review
- PredictingACS omega · 2026Article
- Towards automatically verifying chemical structures: the powerful combination ofChemical science · 2025Article
- Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges.Chemical reviews · 2025Review
- Elucidating Structures of Complex Organic Compounds Using a Machine Learning Model Based on thePrecision chemistry · 2023Article
- Epimeric Mixture Analysis and Absolute Configuration Determination Using an Integrated Spectroscopic and Computational Approach-A Case Study of Two Epimers of 6-Hydroxyhippeastidine.Molecules (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Whenever a new molecule is made, a chemist will justify the proposed structure by analysing the NMR spectra. The widely-used DP4 algorithm will choose the best match from a series of possibilities, but draws no conclusions from a single candidate structure. Here we present the DP5 probability, a step-change in the quantification of molecular uncertainty: given one structure and one
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.