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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Molecules, 2023 The structure elucidation of small organic molecules (
Michael Wenk +2 more
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Elucidating ‘undecipherable’ chemical structures using computer-assisted structure elucidation approaches [PDF]
Magnetic Resonance in Chemistry, 2012 Structure elucidation using 2D NMR data and application of traditional methods of structure elucidation are known to fail for certain problems. In this work, it is shown that computer‐assisted structure elucidation methods are capable of solving such problems.
Mikhail E Elyashberg +2 more
exaly +3 more sources
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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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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Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems [PDF]
Natural Product Reports, 2010 This review considers the application of CASE systems to a series of examples in which the original structures were later revised. We demonstrate how the chemical structure could be correctly elucidated if 2D NMR data were available and the expert system Structure Elucidator was employed.
Kirill A Blinov +2 more
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Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR [PDF]
Magnetic Resonance in Chemistry, 2003 AbstractNumerous indoloquinoline alkaloid structures have been identified from extracts of the West African plant Cryptolepis sanguinolenta. Recently, through the use of 2D NMR methods and cryogenic NMR probe technology in conjunction with computer‐assisted structure elucidation (CASE) methods, the structures of some chemical degradation products of ...
Mikhail E Elyashberg +2 more
exaly +2 more sources
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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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 +1 more
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