Results 21 to 30 of about 27,432 (257)

Impurity Profiling of Dinotefuran by High Resolution Mass Spectrometry and SIRIUS Tool

Molecules, 2022
Dinotefuran (DNT) is a neonicotinoid insecticide widely used in pest control. Identification of structurally related impurities is indispensable during material purification and pesticide registration and certified reference material development, and ...
Xianjiang Li, Wen Ma, Bingxin Yang, Mengling Tu, Qinghe Zhang, Hongmei Li   +5 more
doaj   +1 more source

Ilm-NMR-P31: an open-access 31P nuclear magnetic resonance database and data-driven prediction of 31P NMR shifts

Journal of Cheminformatics, 2023
This publication introduces a novel open-access 31P Nuclear Magnetic Resonance (NMR) shift database. With 14,250 entries encompassing 13,730 distinct molecules from 3,648 references, this database offers a comprehensive repository of organic and ...
Jasmin Hack, Moritz Jordan, Alina Schmitt, Melissa Raru, Hannes Sönke Zorn, Alex Seyfarth, Isabel Eulenberger, Robert Geitner   +7 more
doaj   +1 more source

Mass Spectrometry in the Elucidation of the Glycoproteome of Bacterial Pathogens [PDF]

, 2010
Presently some three hundred post-translational modifications are known to occur in bacteria in vivo. Many of these modifications play critical roles in the regulation of proteins and control key biological processes.
Graham, Robert L. J., Hess, Sonja
core   +1 more source

Differentiating signals to make biological sense – a guide through databases for MS-based non-targeted metabolomics [PDF]

, 2017
Metabolite identification is one of the most challenging steps in metabolomics studies and reflects one of the greatest bottlenecks in the entire workflow.
Armitage, Emily Grace, Barbas, Coral, Gil de la Fuente, Alberto, Godzien, Joanna, Otero, Abraham   +4 more
core   +1 more source

Lectin ligands: New insights into their conformations and their dynamic behavior and the discovery of conformer selection by lectins [PDF]

, 1998
The mysteries of the functions of complex glycoconjugates have enthralled scientists over decades. Theoretical considerations have ascribed an enormous capacity to store information to oligosaccharides, In the interplay with lectins sugar-code words of ...
Bovin, N. V., Burchert, M., Frank, M., Gabius, Hans-Joachim, Gilleron, M., Kaltner, Herbert, Kayser, G., Kozár, T., Lieth, Claus-Wilhelm von der, Siebert, H. C., Tajkhorshid, Emad, Vliegenthart, JFG   +11 more
core   +4 more sources

Logic Structure Determination (LSD) as a Computer Assisted Structure Elucidation (CASE) for Molecular Structure Determination of Cytotoxic Cembranoids from Soft Coral

Squalen, 2016
Indonesian tropical soft corals are valuable resources that produce pharmacological cytotoxic cembranoids. However,  the manual structure determination in these compounds requires adequate knowledge of organic chemistry.
Hedi Indra Januar, Neviaty Putri Zamani, Dedi Soedharma, Ekowati Chasanah   +3 more
doaj   +1 more source

Computer Assisted Structure Elucidation (CASE): Current and future perspectives [PDF]

Magnetic Resonance in Chemistry, 2020
Abstract The first efforts for the development of methods for Computer‐Assisted Structure Elucidation (CASE) were published more than 50 years ago. CASE expert systems based on one‐dimensional (1D) and two‐dimensional (2D) Nuclear Magnetic Resonance (NMR) data have matured considerably by now.
Mikhail Elyashberg, Dimitris Argyropoulos   +1 more
openaire   +2 more sources

Graph theoretic methods for the analysis of structural relationships in biological macromolecules [PDF]

, 2005
Subgraph isomorphism and maximum common subgraph isomorphism algorithms from graph theory provide an effective and an efficient way of identifying structural relationships between biological macromolecules.
Altschul, Artymiuk, Artymiuk, Artymiuk, Artymiuk, Artymiuk, Barnard, Baxevanis, Benning, Berman, Bernstein, Brint, Brint, Bron, Bruno, Bryant, Crandell, Dean, Diestel, Doubet, Fan, Feizi, Figueras, Flores, Gardiner, Gati, Good, Gray, Groves, Gruer, Gund, Hagadone, Harrison, Holden, Hutchinson, Jasanoff, Johnson, Kanna, Klausner, Kleywegt, Koch, Kraulis, Lengauer, Lesk, Martin, Martin, McGregor, Messmer, Mitchell, Ollis, Pickering, Ray, Raymond, Read, Salton, Samudrala, Sayle, Simon, Srere, Sussenguth, Tesmer, Tinoco, Trinajstic, Tsukada, Ullmann, van Rijsbergen, Willett, Willett, Willett, Willett, Williams, Wilson, Zhang   +72 more
core   +3 more sources

Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

BMC Bioinformatics, 2008
Background Current efforts in Metabolomics, such as the Human Metabolome Project, collect structures of biological metabolites as well as data for their characterisation, such as spectra for identification of substances and measurements of their ...
Neumann Steffen, Egert Björn, Kuhn Stefan, Steinbeck Christoph   +3 more
doaj   +1 more source

Sequential application of ligand and structure based modeling approaches to index chemicals for their hH4R antagonism. [PDF]

PLoS ONE, 2014
The human histamine H4 receptor (hH4R), a member of the G-protein coupled receptors (GPCR) family, is an increasingly attractive drug target. It plays a key role in many cell pathways and many hH4R ligands are studied for the treatment of several ...
Matteo Pappalardo, Nir Shachaf, Livia Basile, Danilo Milardi, Mouhammed Zeidan, Jamal Raiyn, Salvatore Guccione, Anwar Rayan   +7 more
doaj   +1 more source