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The DP5 probability, quantification and visualisation of structural uncertainty in single molecules

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 ste...

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Detalles Bibliográficos
Autores principales: Howarth, Alexander, Goodman, Jonathan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8943899/
https://www.ncbi.nlm.nih.gov/pubmed/35432857
http://dx.doi.org/10.1039/d1sc04406k
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author Howarth, Alexander
Goodman, Jonathan M.
author_facet Howarth, Alexander
Goodman, Jonathan M.
author_sort Howarth, Alexander
collection PubMed
description 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 (13)C NMR spectra, DP5 gives the probability of the structure being correct. We show the DP5 probability can rapidly differentiate between structure proposals indistinguishable by NMR to an expert chemist. We also show in a number of challenging examples the DP5 probability may prevent incorrect structures being published and later reassigned. DP5 will prove extremely valuable in fields such as discovery-driven automated chemical synthesis and drug development. Alongside the DP4-AI package, DP5 can help guide synthetic chemists when resolving the most subtle structural uncertainty. The DP5 system is available at https://github.com/Goodman-lab/DP5.
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spelling pubmed-89438992022-04-14 The DP5 probability, quantification and visualisation of structural uncertainty in single molecules Howarth, Alexander Goodman, Jonathan M. Chem Sci Chemistry 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 (13)C NMR spectra, DP5 gives the probability of the structure being correct. We show the DP5 probability can rapidly differentiate between structure proposals indistinguishable by NMR to an expert chemist. We also show in a number of challenging examples the DP5 probability may prevent incorrect structures being published and later reassigned. DP5 will prove extremely valuable in fields such as discovery-driven automated chemical synthesis and drug development. Alongside the DP4-AI package, DP5 can help guide synthetic chemists when resolving the most subtle structural uncertainty. The DP5 system is available at https://github.com/Goodman-lab/DP5. The Royal Society of Chemistry 2022-02-25 /pmc/articles/PMC8943899/ /pubmed/35432857 http://dx.doi.org/10.1039/d1sc04406k Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Howarth, Alexander
Goodman, Jonathan M.
The DP5 probability, quantification and visualisation of structural uncertainty in single molecules
title The DP5 probability, quantification and visualisation of structural uncertainty in single molecules
title_full The DP5 probability, quantification and visualisation of structural uncertainty in single molecules
title_fullStr The DP5 probability, quantification and visualisation of structural uncertainty in single molecules
title_full_unstemmed The DP5 probability, quantification and visualisation of structural uncertainty in single molecules
title_short The DP5 probability, quantification and visualisation of structural uncertainty in single molecules
title_sort dp5 probability, quantification and visualisation of structural uncertainty in single molecules
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8943899/
https://www.ncbi.nlm.nih.gov/pubmed/35432857
http://dx.doi.org/10.1039/d1sc04406k
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