Application Note
Advanced Data Analysis of Peptide LC-MS Spectra through In Silico Fragmentation
Highlighting a vendor-neutral in-silico fragmentation workflow that automates peptide MS/MS interpretation; improving fragment assignment accuracy, enabling structural visualization, distinguishing isomers, and streamlining reporting—which centralizes data processing across multiple instrument platforms.
Application Note
Property-Based Optimization of Pharmaceutical Lead Compounds
This application note demonstrates how the Structure Design Engine can aid the lead optimization process by helping the chemist to apply physicochemical and ADME knowledge and focus synthetic efforts on compounds that meet project requirements.
Application Note
Augmentation of ACD/Labs pKa® Prediction Algorithm with Proprietary High-Quality Data
Discover how ACD/Labs teamed up with AstraZeneca to enhance pKa predictions. By integrating proprietary experimental data and refining prediction algorithms, we unlocked new insights and accuracy gains—paving the way for more confident decision-making in modern drug discovery.
Application Note
Building a Foundation for Autonomous Structure Verification with ASV
Learn how AstraZeneca are building on their two decades of digitalizing NMR data analysis to automate structure verification. Their current ASV system enhances efficiency for synthetic chemists without compromising accuracy. Meanwhile, they continue to explore ways to improve, including integrating diverse analytical data, with their sights ultimately set on a fully autonomous system.
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.
Application Note
Benchtop NMR Spectroscopy for Quick and Easy Identification of Illicit Street Drugs with Database Software
Benchtop NMR spectroscopy coupled with NMR Workbook Suite enables affordable, automated detection of highly cut street drugs and New Psychoactive Substances (NPS), making forensic analysis accessible even to non-NMR experts.
Application Note
Improving Method Transfer Outcomes
ACD/Labs and the Separation SME team at Pfizer collaborated to create a feature within Method Selection Suite to vary method parameters. With this tool methods are automatically generated for all possible combinations of parameter variations—enabling seamless method transfer without impacting method performance.