Blog
Get Smoother Separations, Faster: Troubleshoot Method Development
Optimizing chromatography ensures accurate, reproducible, high-resolution methods. Fine-tuning parameters like stationary phase, mobile phase, and instrument settings enhance method performance. Software tools for simulation, optimization, and method transfer simplify development, create robust methods, and ensure efficient analysis across systems.
Article
The Implementation and Impact of Chemical High-Throughput Experimentation at AstraZeneca
High-throughput experimentation (HTE) has transformed pharmaceutical discovery by enabling parallel chemical reaction optimization, especially for complex catalytic processes. AstraZeneca’s 20-year HTE journey has fostered a global specialist community, enhancing efficiency and sustainability. This review explores case studies, current technology, data science integration, workflows, and future advancements in HTE.
Blog
What are Markush structures, and how can I draw them
A Markush structure represents a group of related chemical compounds, commonly used in patents, structural elucidation, metabolite identification, and mixture representation. It allows variations in substituents, positions, frequencies, and homologies, streamlining patent claims and ensuring broad protection. Learn how ChemSketch makes it easy to draw and enumerate Markush structures.
Case Study
Improving HTE Efficiency in Process Chemistry
Follow the progress of an HTE team as they streamline a fragmented workflow to integrate systems and deploy end-to-end software from design and execution to analysis; with flexible LC/MS data processing—automated and batch re-processing. Resulting in dozens of chemists running hundreds of experiments more efficiently than ever before.
Application Note
Improving pKa Prediction Accuracy for PROTACs
Predicting the pKa of large molecules such as PROTACs is a major challenge in drug discovery. Our latest study shows how our ACD/pKa Classic algorithm delivers reliable predictions, outperforming some experimental data. Learn how new datasets help our latest model achieve even greater accuracy, showcasing our ongoing commitment in advancing drug development.
Case Study
Facilitating AI/ML in Chemistry R&D
How pharmaceutical researchers are using HTE and Katalyst D2D to realize AI/ML goals. From those that see the potential for building robust models with data managed with Katalyst; successfully building AI/ML-friendly datasets; to leveraging integrated ML-powered experiment design to optimize reactions with 50% fewer experiments.
Blog
Setosol
Okeke et al. reported the isolation of a novel catechol, Setosol (molecular formula C15H16O5). They acknowledged that this structure was unique amongst natural products, and such a ring system also appeared to be unknown amongst synthetic compounds. Considering the unusual properties of the structure, Bates et al. performed its verification and subsequent structure revision. Structure Elucidator Suite confirmed the structure revision through a comparison of NMR spectra of Setosol with those corresponding to the structure.