Results 11 to 20 of about 3,911 (216)

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
doaj   +1 more source

Chemical graph generators.

PLoS Computational Biology, 2021
Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions. Their development is a research topic of cheminformatics.
Mehmet Aziz Yirik, Christoph Steinbeck
doaj   +1 more source

Sampling CASE Application for the Quality Control of Published Natural Product Structures

Molecules, 2021
Structure elucidation with NMR correlation data is dicey, as there is no way to tell how ambiguous the data set is and how reliably it will define a constitution.
Lorena Martins Guimarães Moreira, Jochen Junker   +1 more
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Ominoxanthone—The First Xanthone Linearly Fused to a γ-Lactone from Cortinarius ominosus Bidaud Basidiomata. CASE- and DFT-Based Structure Elucidation

Molecules, 2023
The UHPLC–HRMS analysis of Cortinarius ominosus basidiomata extract revealed that this mushroom accumulated elevated yields of an unreported specialized metabolite.
Alice Trac, Célia Issaad, Mehdi A. Beniddir, Jean-Michel Bellanger, Jean-François Gallard, Alexei V. Buevich, Mikhail E. Elyashberg, Pierre Le Pogam   +7 more
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Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis

Molecules, 2023
Natural products remain one of the major sources of coveted, biologically active compounds. Each isolated compound undergoes biological testing, and its structure is usually established using a set of spectroscopic techniques (NMR, MS, UV-IR, ECD, VCD ...
Mikhail Elyashberg, Sriram Tyagarajan, Mihir Mandal, Alexei V. Buevich   +3 more
doaj   +1 more source

Challenging Structure Elucidation of Lumnitzeralactone, an Ellagic Acid Derivative from the Mangrove Lumnitzera racemosa

Marine Drugs, 2023
The previously undescribed natural product lumnitzeralactone (1), which represents a derivative of ellagic acid, was isolated from the anti-bacterial extract of the Indonesian mangrove species Lumnitzera racemosa Willd. The structure of lumnitzeralactone
Jonas Kappen, Jeprianto Manurung, Tristan Fuchs, Sahithya Phani Babu Vemulapalli, Lea M. Schmitz, Andrej Frolov, Andria Agusta, Alexandra N. Muellner-Riehl, Christian Griesinger, Katrin Franke, Ludger A. Wessjohann   +10 more
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Epimeric Mixture Analysis and Absolute Configuration Determination Using an Integrated Spectroscopic and Computational Approach—A Case Study of Two Epimers of 6-Hydroxyhippeastidine

Molecules, 2022
Structural elucidation has always been challenging, and misassignment remains a stringent issue in the field of natural products. The growing interest in discovering unknown, complex natural structures accompanies the increasing awareness concerning ...
Ngoc-Thao-Hien Le, Tom Vermeyen, Roy Aerts, Wouter A. Herrebout, Luc Pieters, Emmy Tuenter   +5 more
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Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation [PDF]

Journal of Chemical Information and Computer Sciences, 2004
An evolutionary algorithm (EA) using a graph-based data structure to explore the molecular constitution space is presented. The EA implementation proves to be a promising alternative to deterministic approaches to the problem of computer-assisted structure elucidation (CASE). While not relying on any external database, the EA-guided CASE program SENECA
Yongquan Han, Christoph Steinbeck
openaire   +4 more sources

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
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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