Blind trials of computer-assisted structure elucidation software [PDF]
Journal of Cheminformatics, 2012 Background One of the largest challenges in chemistry today remains that of efficiently mining through vast amounts of data in order to elucidate the chemical structure for an unknown compound.
Moser Arvin +4 more
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Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data [PDF]
Molecules, 2023 The structure elucidation of small organic molecules (
Michael Wenk +2 more
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Progress on an open source computer-assisted structure elucidation suite (SENECA) [PDF]
Journal of Cheminformatics, 2010 We suggested and developed various components for Computer-Assisted Structure Elucidation (CASE) over the years [1,2]. Our current goal is to integrate these into an easy to use and efficient platform for end users, called SENECA. This is based on Bioclipse [3], an integrated software suite for chemo- and bioinformatics providing plugins for file ...
Kuhn Stefan, Steinbeck Christoph
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Metabolic profiling of Chimonanthus grammatus via UHPLC-HRMS-MS with computer-assisted structure elucidation and its antimicrobial activity [PDF]
Frontiers in Plant Science, 2023 Chimonanthus grammatus is used as Hakka traditional herb to treat cold, flu, etc. So far, the phytochemistry and antimicrobial compounds have not been well investigated.
Haibo Hu +13 more
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Incorporation of 4J-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WebCocon [PDF]
Molecules, 2021 Over the past decades, different software programs have been developed for the Computer-Assisted Structure Elucidation (CASE) with NMR data using with various approaches. WebCocon is one of them that has been continuously improved over the past 20 years.
Matthias Köck +2 more
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Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream [PDF]
Journal of Cheminformatics, 2009 Background This article coincides with the 40 year anniversary of the first published works devoted to the creation of algorithms for computer-aided structure elucidation (CASE). The general principles on which CASE methods are based will be reviewed and
Elyashberg Mikhail +5 more
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Bioactive sorbicillinoid derivatives from an endophytic fungus Trichoderma citrinoviride [PDF]
Frontiers in MicrobiologyThree new sorbicillinoid derivatives, citrinsorbicillinol A-C (1–3), along with three known compounds, such as trichosorbicillin G (4), dibutyl phthalate (5), and 3-(4-methoxyphenyl) propanoic acid (6), were isolated from the endophyte Trichoderma ...
Yan-Ping Xia +3 more
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Investigation of phytochemical profiling and biological activities of methanol extract from Eryngium billardieri: antimicrobial, antibiofilm, and anthelmintic properties [PDF]
Frontiers in Plant ScienceThe genus Eryngium, belonging to the Umbelliferae family, comprises flowering plants with various pharmacological activities, including anti-inflammatory and antidiabetic properties. However, many of these activities lack scientific evaluation.
Mahdi Yaghoobi +9 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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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
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