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ACD/Labs Blog

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.

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...

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...

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.

Software zum Vorhersagen von NMR-Spektren ist von essenzieller Bedeutung für viele Arbeitsabläufe in der chemischen und pharmazeutischen Analytik. Routine-Analysen, welche auf genau vorhergesagten NMR-Spektren beruhen, wie Strukturverifizierung und Strukturaufklärung, können durch zweifelhafte Vorhersagen von NMR-Spektren beeinträchtigt sein. Die Algorithmen von ACD/Labs zur Vorhersage von NMR-Spektren werden daher seit 25 Jahren kontinuierlich weiterentwickelt und verbessert um...

View this webinar to learn more about how ACD/Labs tools for NMR spectrum prediction and spectral screening, combined with open NMR spectral/structural resources (PubChem, ChemSpider), can ensure effective and efficient dereplication analyses.

Predict chemical shifts, coupling constants, and NMR spectra quickly and effortlessly. Directly compare predictions to experimental spectra for more efficient structure verification, and train the database to personalize the chemical space used for predictions.