Results 11 to 20 of about 4,050 (238)
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 +3 more
doaj +2 more sources
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
core +5 more sources
, 2021 Eleucanainones A and B are two structurally complex naphthoquinone-derived dimers whose structure identification is difficult. Large yellow fragments of the preliminary CASE (computer-assisted structure elucidation) analysis revealed that the original ...
Shao-Jiang Song (1548220) +7 more
core +3 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
doaj +1 more source
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 +1 more
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Computer‐assisted structure elucidation (CASE): Current and future perspectives [PDF]
Magnetic Resonance in Chemistry, 2021 Mikhail Elyashberg +1 more
openaire +2 more sources
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 +7 more
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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 +3 more
doaj +1 more source