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ACD/Labs Blog

Mikhail Elyashberg
Shaker et al. recently reported the isolation of Dichocetide D from the marine fungus Dichotomomyces cejpii under oxygen stress conditions. The structure of Dichocetide D was revised by Elyashberg et al on the basis of chemical considerations and utilization of ACD/Structure Elucidator.

Mikhail Elyashberg
Kim and coworkers isolated a new neolignan, piperkadsin C, and elucidated its structure. However, the structure was revised by the same group in their next article. Structure Elucidator Suite was used to confirm the proposed structure #2, molecular formula C20H20O6.

Sherry Myles
Conformationally constrained macrocyclic peptidomimetic compounds (millamolecules) offer an attractive venue for the design of orally bioavailable inhibitors of protein-protein interactions. This presentation provides an overview of how BMS uses NMR spectroscopy to shed light on the structure-activity relationship (SAR), characterize the solution structure, select candidates for crystallization, and study the dynamics of millamolecules.

Sherry Myles
AstraZeneca uses ACD/Labs software to make analytical data accessible as part of their Global Analytical Database. In this presentation, you’ll get an overview of how this database is used by chemists and analysts for data processing, data storage, and knowledge sharing. Two case studies are also shown to highlight how access to centralized data can...

Sherry Myles
Sanofi partnered with ACD/Labs to develop an automated lab tool combining LC/MS and 1H NMR to help organic chemists efficiently verify their structures. This tool collects, compiles, and evaluates the analytical data and the proposed structure once they are available, and sends the results to the chemist. The pilot project for this system is presented...

Sherry Myles
Novartis employs a variety of ACD/Labs software in support of structure elucidation and structure verification in pharmaceutical development and post-commercialization. Here they present: Their workflow for structure identification and elucidation for impurities and degradants Time-savings from automated structure verification—a system supporting research chemists for several years The importance of integrated, centralized data management in impurity...

Sherry Myles
The Pfizer Structure Elucidation Group (SEG) spans two continents, supporting research and development in the UK and USA. In this presentation John talks about their structure elucidation workflow for assisted data processing and analysis, and centralized data management. John also presents some interesting case studies of puzzled they have solved.

Sherry Myles
At Medtronic, Cindy and Joe are responsible for the characterization of known and unknown compounds. When they needed to upgrade their instruments several years ago they also built their requirements for the analysis software they wanted to find and deploy: Instrument vendor and data format agnostic Integrated with existing ELN and LIMS Traceability (audit trail,...

Mikhail Elyashberg
The herb Radix Glycyrrhizae has been used as a traditional Chinese medicine for more than a thousand years. Zhao et al isolated a novel symmetrical cyclooctenone compound and elucidated its structure (molecular formula C23H34O4).

Sarah Srokosz
Data is to scientists as a saucepan is to chefs: essential. But with many analytical techniques, instruments, and software applications, extracting real insights from data can be challenging. Read more about how browser-based systems are revolutionizing analytical data processing.