AstraZeneca Developed Tool to Predict Drug Isomers
The open-access computational workflow identifies restricted rotation in potential drug compounds.
Updated on Oct. 2, 2026 in Chemistry
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AstraZeneca researchers have developed a new computational tool that uses cheminformatics and quantum mechanics to predict atropisomerism in drug candidates. The workflow aims to help scientists understand how bond rotations impact the safety and potency of potential medicines.
Why it matters
Atropisomerism can significantly alter a drug's biological effectiveness and safety profile over time. Addressing this phenomenon early in development is critical as approximately 30% of recently approved FDA drugs feature potentially atropisomeric axes.
The AstraZeneca tool utilizes Smarts strings-based pattern matching to identify restricted bonds and assesses transition states under varying solvent and temperature conditions. It was successfully utilized to aid the development of a specific lung cancer drug candidate.
The players
AstraZeneca
AstraZeneca is a global, science-led biopharmaceutical company that focuses on the discovery, development, and commercialization of prescription medicines.
Schrödinger
Schrödinger is a technology company that provides software solutions for materials science and drug discovery to researchers across the globe.
The details
The tool functions by predicting how bulky groups restrict rotation around single bonds, which can lead to isomers that interconvert over minutes to months. While AstraZeneca has made its workflow openly available, it faces similar challenges to competitor tools in modeling complex macrocycles.
Timeline
Earlier in 2026, Schrödinger reported a separate computational tool for atropisomerism prediction.
October 2, 2026, was the publication date for these findings.
The Big Picture
This development follows the precedent set by Schrödinger's atropisomerism prediction software and offers a publicly available alternative. By releasing this tool, the researchers are extending the industry's ability to screen for isomer-related safety risks without requiring commercial software subscriptions.
The availability of this tool could accelerate the development of safer and more effective drugs by allowing researchers to identify structural issues early. Faster screening may eventually lead to lower development costs for future pharmaceutical products.
The takeaway
Predicting isomer behavior is vital for ensuring that medications remain potent and safe throughout their shelf life. As tools like this become more accessible, the industry is increasingly focused on resolving the complex structural challenges presented by macrocycles.
Further reading
Learn more about the latest research in the field of Chemistry.
Source note: This article includes information reported by Chemistry World.
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