DeepSAT: Learning Molecular Structures from Nuclear Magnetic Resonance Data.
Convolutional neural network
Nuclear magnetic resonance
Structure prediction
Journal
Journal of cheminformatics
ISSN: 1758-2946
Titre abrégé: J Cheminform
Pays: England
ID NLM: 101516718
Informations de publication
Date de publication:
07 Aug 2023
07 Aug 2023
Historique:
received:
01
05
2023
accepted:
19
07
2023
medline:
8
8
2023
pubmed:
8
8
2023
entrez:
7
8
2023
Statut:
epublish
Résumé
The identification of molecular structure is essential for understanding chemical diversity and for developing drug leads from small molecules. Nevertheless, the structure elucidation of small molecules by Nuclear Magnetic Resonance (NMR) experiments is often a long and non-trivial process that relies on years of training. To achieve this process efficiently, several spectral databases have been established to retrieve reference NMR spectra. However, the number of reference NMR spectra available is limited and has mostly facilitated annotation of commercially available derivatives. Here, we introduce DeepSAT, a neural network-based structure annotation and scaffold prediction system that directly extracts the chemical features associated with molecular structures from their NMR spectra. Using only the
Identifiants
pubmed: 37550756
doi: 10.1186/s13321-023-00738-4
pii: 10.1186/s13321-023-00738-4
pmc: PMC10406729
doi:
Types de publication
Journal Article
Langues
eng
Pagination
71Subventions
Organisme : NIGMS NIH HHS
ID : R01 GM107550
Pays : United States
Organisme : NIH HHS
ID : GM107550
Pays : United States
Informations de copyright
© 2023. Springer Nature Switzerland AG.
Références
Nucleic Acids Res. 2022 Jan 7;50(D1):D665-D677
pubmed: 34791429
Nat Prod Rep. 2019 Jun 19;36(6):919-933
pubmed: 30994691
Nat Chem Biol. 2020 Jan;16(1):60-68
pubmed: 31768033
J Cheminform. 2012 Feb 09;4(1):5
pubmed: 22321892
J Cheminform. 2021 Mar 23;13(1):27
pubmed: 33757582
Nat Biotechnol. 2016 Aug 9;34(8):828-837
pubmed: 27504778
Anal Bioanal Chem. 2007 Jan;387(2):525-7
pubmed: 16955259
J Am Chem Soc. 2020 Mar 4;142(9):4114-4120
pubmed: 32045230
Nucleic Acids Res. 2015 Jan;43(Database issue):D935-9
pubmed: 25300487
Nat Rev Drug Discov. 2021 Mar;20(3):200-216
pubmed: 33510482
Drug Discov Today. 2016 Feb;21(2):204-7
pubmed: 25617672
Nucleic Acids Res. 2016 Jan 4;44(D1):D1202-13
pubmed: 26400175
J Magn Reson. 2023 Mar;348:107381
pubmed: 36706464
Acc Chem Res. 2012 Feb 21;45(2):288-97
pubmed: 21888316
Expert Opin Drug Discov. 2016;11(2):137-48
pubmed: 26558489
Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8
pubmed: 17984079
J Nat Prod. 2020 Mar 27;83(3):770-803
pubmed: 32162523
J Nat Prod. 2020 Sep 25;83(9):2737-2742
pubmed: 32940037
Science. 2020 Nov 20;370(6519):974-978
pubmed: 33214279
Molecules. 2020 Jul 26;25(15):
pubmed: 32722555
Magn Reson Chem. 2018 Jun;56(6):458-468
pubmed: 28543725
Metabolites. 2016 Dec 15;6(4):
pubmed: 27983674
ACS Chem Biol. 2015 Feb 20;10(2):452-9
pubmed: 25333826
Magn Reson Chem. 2022 Nov;60(11):1052-1060
pubmed: 34480494
Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617
pubmed: 29140435
J Nat Prod. 2018 Apr 27;81(4):758-767
pubmed: 29498278
Magn Reson Chem. 2015 Aug;53(8):582-9
pubmed: 25998807
Metabolomics. 2020 Sep 30;16(10):104
pubmed: 32997169
ACS Omega. 2020 Sep 09;5(37):23989-23995
pubmed: 32984720
Sci Rep. 2017 Oct 27;7(1):14243
pubmed: 29079836
BMC Bioinformatics. 2008 Nov 28;9:507
pubmed: 19040747
Nat Commun. 2023 Jan 19;14(1):308
pubmed: 36658161
Proc Natl Acad Sci U S A. 2017 May 30;114(22):5601-5606
pubmed: 28461474
Nucleic Acids Res. 2019 Jul 2;47(W1):W81-W87
pubmed: 31032519
F1000Res. 2016 Apr 06;5:
pubmed: 27127620