Posters
« Back
The Case for CASE: Computer-Assisted Structure Elucidation
EP23988
Poster Title: The Case for CASE: Computer-Assisted Structure Elucidation
Submitted on 25 Apr 2016
Author(s): ACD/Labs
Affiliations: ACD/Labs
Poster Views: 1,479
View poster »


Poster Information
Abstract: Computer-Assisted Structure Elucidation (CASE) has come to be a broadly accepted method for the derivation of novel or difficult chemical structures, especially those of natural products or drug metabolites and impurities. For completely error-free structure determination, one must first evaluate all isomers that truly match connectivity criteria defined by experiment – but it is impossible to do this manually without bias.

Modern NMR techniques give ever-increasing amounts of valuable data to substantiate structural evaluations, including lower limits of detection, and more information on connectivities. However, errors in published structures are rampant giving weight to the argument for computer-assisted evaluation of structures.
Summary: Modern CASE systems such as Structure Elucidator Suite provide the necessary capability accurately elucidate a novel chemical structure for complex molecules based on readily available NMR data sets. This allows organizations to avoid expensive, labor-intensive, and time-consuming synthetic efforts.References: 1. Nicolaou, KC; Snyder, SA. Angew. Chem. Int. Ed. Engl., 2005, Feb 4:44(7); 1012-44.
2. Elyashberg, ME; Williams, AJ; Blinov, KA. Nat. Prod. Rep., 2010, 27(9): 1296-1328.
3. Moser, A; Elyashberg, ME; Williams, AJ; Blinov, KA; DiMartino, JC. J. Cheminf., 2012 4:5.
4. Ravu, RR, et al. J. Nat Prod., 2015, 78(4): 924-8.
5. http://www.acdlabs.com/comm/elucidation/2015_05.php
Report abuse »
Questions
Ask the author a question about this poster.
Ask a Question »

Creative Commons

Related Posters


Dissecting the genomic profile of persistently infecting oncolytic Newcastle disease virus (NDVpi) from cancer RNA-Seq data
Ahmad U1, Chan SC2, Chau DM1, Chia SL5, Abdullah S1,3, Yusoff K5 & Veerakumarasivam A1,4*

Appropriateness of MRCP use in a DGH
A Elawad, B Billimoria

Bleeding Pseudoaneurysm in uncommon locations: interesting cases
Dr Joel James (SHO), Dr Chandni Patel (SpR) & Dr Shirish Prabhudesai (Consultant)

FINGERPRINT 1H- NMR BASED ON THE CHEMICAL PROFILING OF COLOMBIAN RED PROPOLIS
Guillermo Salamanca Grosso; Monica Patricia Osorio Tangarife; David Garcia Mendez; Julien Wist

Accelerated Ageing in Depression: A Study of Two Cohorts
Mathew A. Harris, Laura de Nooij, Xueyi Shen, Toni-Kim Clarke, Riccardo Marioni, Simon R. Cox, Emma L. Hawkins, Mark J. Adams, Liana Romaniuk, Stephen M. Lawrie, James H. Cole, Andrew M. McIntosh and Heather C. Whalley