Literature DB >> 15282633

Recent developments in automated structure elucidation of natural products.

Christoph Steinbeck1.   

Abstract

Advancements in the field of Computer-Assisted Structure Elucidation (CASE) of Natural Products achieved in the past five years are discussed. This process starts with a dereplication procedure, supported by structure-spectrum databases. Both commercial and free products are available to support the procedure. A number of new programs,as well as advancements in existing ones, are presented. Finally, the option to validate the result by an independent procedure, a high quality ab initio quantum mechanical calculation, is discussed.

Mesh：

Substances：

Year:  2004        PMID： 15282633     DOI： 10.1039/b400678j

Source DB:  PubMed          Journal:  Nat Prod Rep        ISSN： 0265-0568            Impact factor:   13.423


  13 in total

1.  Dereplication, residual complexity, and rational naming: the case of the Actaea triterpenes.

Authors:  Feng Qiu; Ayano Imai; James B McAlpine; David C Lankin; Ian Burton; Tobias Karakach; Norman R Farnsworth; Shao-Nong Chen; Guido F Pauli
Journal:  J Nat Prod       Date:  2012-02-09       Impact factor: 4.050

2.  Statistical filtering for NMR based structure generation.

Authors:  Jochen Junker
Journal:  J Cheminform       Date:  2011-08-11       Impact factor: 5.514

3.  Identification of organic molecules from a structure database using proton and carbon NMR analysis results.

Authors:  Reinhard Dunkel; Xinzi Wu
Journal:  J Magn Reson       Date:  2007-06-30       Impact factor: 2.229

Review 4.  Exploring chemical space for drug discovery using the chemical universe database.

Authors:  Jean-Louis Reymond; Mahendra Awale
Journal:  ACS Chem Neurosci       Date:  2012-04-25       Impact factor: 4.418

5.  Visualisation and subsets of the chemical universe database GDB-13 for virtual screening.

Authors:  Lorenz C Blum; Ruud van Deursen; Jean-Louis Reymond
Journal:  J Comput Aided Mol Des       Date:  2011-05-27       Impact factor: 3.686

6.  Blind trials of computer-assisted structure elucidation software.

Authors:  Arvin Moser; Mikhail E Elyashberg; Antony J Williams; Kirill A Blinov; Joseph C Dimartino
Journal:  J Cheminform       Date:  2012-02-09       Impact factor: 5.514

7.  Screening of polycyclic polyprenylated acylphloroglucinols from Garcinia species using precursor ion discovery (PID) scan and ultra performance liquid chromatography electrospray ionization Q-TOF tandem mass spectrometry.

Authors:  Yan Zhou; Sheng-Xiong Huang; Jing-Zheng Song; Chun-Feng Qiao; Song-Lin Li; Quan-Bin Han; Hong-Xi Xu
Journal:  J Am Soc Mass Spectrom       Date:  2009-07-01       Impact factor: 3.109

8.  Theoretical NMR correlations based Structure Discussion.

Authors:  Jochen Junker
Journal:  J Cheminform       Date:  2011-07-28       Impact factor: 5.514

9.  Metabolomic database annotations via query of elemental compositions: mass accuracy is insufficient even at less than 1 ppm.

Authors:  Tobias Kind; Oliver Fiehn
Journal:  BMC Bioinformatics       Date:  2006-04-28       Impact factor: 3.169

10.  Building blocks for automated elucidation of metabolites: machine learning methods for NMR prediction.

Authors:  Stefan Kuhn; Björn Egert; Steffen Neumann; Christoph Steinbeck
Journal:  BMC Bioinformatics       Date:  2008-09-25       Impact factor: 3.169
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.