PMID: 11911693Mar 26, 2002Paper

Validation of structural proposals by substructure analysis and 13C NMR chemical shift prediction

Journal of Chemical Information and Computer Sciences
J MeilerMatthias Köck

Abstract

The 2D NMR-guided computer program COCON can be extremely valuable for the constitutional analysis of unknown compounds, if its results are evaluated by neural network-assisted 13C NMR chemical shift and substructure analyses. As instructive examples, data sets of four differently complex marine natural products were thoroughly investigated. As a significant step towards a true automated structure elucidation, it is shown that the primary COCON output can be safely diminished to less than 1% of its original size without losing the correct structural proposal.

References

Jun 20, 1997·Journal of Molecular Biology·D E ZimmermanG T Montelione
Oct 25, 2000·Journal of Chemical Information and Computer Sciences·J MeilerM Will

❮ Previous
Next ❯

Citations

Jul 30, 2011·Journal of Cheminformatics·Jochen Junker
Aug 13, 2011·Journal of Cheminformatics·Jochen Junker
Apr 26, 2007·Journal of Biomolecular NMR·Seongho Moon, David A Case
Oct 8, 2004·Magnetic Resonance in Chemistry : MRC·Jens Meiler, Matthias Köck
Mar 17, 2007·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Alessandro BagnoGiacomo Saielli
Sep 28, 2005·Proteins·Philip BradleyDavid Baker
Sep 28, 2005·Proteins·Dylan ChivianDavid Baker
Aug 28, 2007·The Journal of Organic Chemistry·Alessandro BagnoGiacomo Saielli
Dec 29, 2004·Journal of Natural Products·Mark S Butler
Jun 1, 2005·Journal of Chemical Information and Modeling·Alessandra R RufinoVicente P Emerenciano

❮ Previous
Next ❯

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

© 2022 Meta ULC. All rights reserved