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Computational and Structural Biotechnology Journal, 2022 LC–MS/MS is a major analytical platform for metabolomics, which has become a recent hotspot in the research fields of life and environmental sciences. By contrast, structure elucidation of small molecules based on LC–MS/MS data remains a major challenge ...
Zhitao Tian +4 more
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Leveraging infrared spectroscopy for automated structure elucidation [PDF]
Communications ChemistryThe application of machine learning models in chemistry has made remarkable strides in recent years. While analytical chemistry has received considerable interest from machine learning practitioners, its adoption into everyday use remains limited.
Marvin Alberts +2 more
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Deep-learning structure elucidation from single-mutant deep mutational scanning [PDF]
Nature CommunicationsDeep learning has revolutionized the field of protein structure prediction. AlphaFold2, a deep neural network, vastly outperformed previous algorithms to provide near atomic-level accuracy when predicting protein structures.
Zachary C. Drake +3 more
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ACD/Structure Elucidator: 20 Years in the History of Development
Molecules, 2021 The first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy.
Mikhail Elyashberg, Antony Williams
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Structure Elucidation and Biosynthesis of Orobanchol
Frontiers in Plant Science, 2022 Strigolactones (SLs), a class of phytohormones that regulate diverse developmental processes, were initially characterized as host-derived germination stimulants for seeds belonging to the genera Striga, Orobanche, and Phelipanche.
Takatoshi Wakabayashi +2 more
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Intermediates and shunt products of massiliachelin biosynthesis in Massilia sp. NR 4-1
Beilstein Journal of Organic Chemistry, 2023 Siderophores are small molecules secreted by microorganisms in order to scavenge iron from the environment. An example is the thiazoline-containing natural product massiliachelin, which is produced by Massilia sp.
Till Steinmetz +2 more
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Molecules, 2023 The structure elucidation of small organic molecules (
Michael Wenk +2 more
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(2R,4S,5S)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
IUCrData, 2021 The title compound, C16H20O4, was synthesized in the course of the total synthesis of fusaequisin A in order to verify and confirm the configurations of the stereogenic centers and to exclude the possibility of epimerization during the methylation ...
Ann-Christin Schmidt +2 more
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Structure elucidation of polyheptazine imide by electron diffraction — a templated 2D carbon nitride networkw [PDF]
, 2009 Structure elucidation of a condensed carbon IV) nitride with a stoichiometry close to C3N4 by electron diffraction reveals a two-dimensional planar heptazine-based network containing isolated melamine molecules in the trigonal ...
Döblinger, Markus +5 more
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Rapid prediction of NMR spectral properties with quantified uncertainty [PDF]
, 2018 open access articleAccurate calculation of specific spectral properties for NMR is an important step for molecular structure elucidation. Here we report the development of a novel machine learning technique for accurately predicting chemical shifts of ...
Jonas, Eric, Kuhn, Stefan
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