AstraZeneca Published Tool to Predict Drug Isomers
A new open-source workflow predicts restricted bond rotation in molecules to improve drug development stability.
Updated on Oct. 2, 2026 in Chemistry
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AstraZeneca researchers have developed and released an open-source computational tool designed to predict atropisomerism, a phenomenon where restricted rotation around a single bond can affect a drug's safety and potency. This development comes as pharmaceutical researchers increasingly focus on these structures to optimize drug candidates.
Why it matters
Understanding atropisomerism is critical because isomer interconversion over minutes to months can alter the selectivity, potency, and safety profile of a therapeutic. This open-access tool provides a way to screen drug candidates more effectively than traditional methods.
The AstraZeneca workflow utilizes cheminformatics and quantum mechanics to assess molecular conformations and transition states. It functions by using Smarts string-based pattern matching to identify restricted bonds, an approach that differs from the rotatable bond search used by existing commercial software.
The players
AstraZeneca
A multinational pharmaceutical company focused on oncology and drug development that maintains large-scale computational internal research processes.
Schrödinger
A provider of physics-based software solutions and molecular modeling platforms for drug discovery and material science.
The details
Atropisomerism occurs when bulky chemical groups prevent free rotation around a single bond, creating stable isomers that are not interchangeable at room temperature. The AstraZeneca tool predicts these stable states under specific solvent and temperature conditions, which is essential for ensuring that a molecule does not change its structure unexpectedly in the human body. While researchers have made progress, both the new AstraZeneca tool and the subscription-based Schrödinger equivalent remain limited in their ability to analyze complex, large fused ring systems.
Timeline
Earlier in 2026, Schrödinger reported a separate tool for atropisomerism prediction.
October 2, 2026, marks the publication date of the research findings.
The Tech Race
AstraZeneca’s release places it in direct competition with proprietary software offerings, such as those from Schrödinger, which require a paid subscription. Both entities are currently racing to expand these computational capabilities to handle more complex structures, specifically macrocycles.
This tool is immediately available for researchers to integrate into their development workflows, potentially reducing the time required to evaluate candidate safety. It represents a significant shift for drug designers who previously relied on subscription-based proprietary software for similar predictions.
The takeaway
The move to release this tool as open-source reflects a growing industry trend toward collaborative computation in drug design. Observers should track upcoming research publications to see when these models can successfully predict isomer behavior in complex macrocycle structures.
Further reading
For broader context on structural molecular design, visit the Chemistry section.
Source note: This article includes information reported by Chemistry World.
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