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ACD/Labs Blog

President and CEO, Daria Thorp, reflects on the past year and how the emerging technology of Generative AI and Machine Learning (ML) application in drug discovery and development has inspired companies to look for further industrial applications.

Andrius Sazonovas, ACD/Labs Head of Development of Percepta, shares his hot takes from the annual PhysChem Forum meeting that brings together scientists from industry and academia to discuss physical chemistry, ADME and toxicity.

This Halloween, we will explore how data “dies” and why you can’t bring it back to life. Not only that, but we will discover the secret of how you can keep your analytical data alive… forever!

Sesquiterpenoids are a class of compounds known to have complex structures, and due to the wide variability of these compounds, it is often challenging to determine the exact structure. Here we discuss the incorrect determination of the structure of Nordine, and later correction; as well as the elucidation of the correct structure using CASE.

Getting Control of Extractables and Leachables Data Many medicines come in a container, whether a bottle, blister pack, syringe, or inhaler. We rarely think about these container-closure systems, but what if they adversely interacted with our medicines or slowly released a toxic contaminant? Extractables and leachables (E&L) is a specialization within pharmaceutical development that studies...

Chromatography aims to separate an analyte mixture into sharp, symmetrical, and well-resolved peaks for quantitative and qualitative analysis. To do this, it is crucial to understand ionization and the ionic form(s) of analytes at a given pH. The use of predictive software tools allows quick selection of optimal conditions and helps build robustness into methods from the start.

Xiao-Wei and coworkers identified a new aspergillamide C (molecular formula C28H34N4O4). To elucidate the structure of this compound, 1D NMR, HSQC, HMBC, COSY and NOESY data were entered into Structure Elucidator Suite.

Mass spectrometry is a powerful analytical tool that enables scientists to identify and quantify molecules with remarkable precision. At the heart of MS lies the ionization process. Understanding the different ionization methods in mass spectrometry enables selection of the most appropriate technique to accurately analyze your data.

Why pKa Values are Relevant to Scientists in Pharma/BioTech Many of the small molecules under investigation in pharmaceutical and biopharmaceutical labs are susceptible to ionization. While the composition of positively charged molecules (cations), negatively charged molecules (anions), and molecules with groups that are both positively and negatively charged (zwitterions) differs by therapeutic area and drug...