4 min readTraditional 2D tools for visualizing molecular structures often fall short in supporting the complex and demanding process of drug development. Extended reality (XR) technologies are now overcoming these limitations, providing pharmaceutical researchers with immersive, interactive, and highly visual experiences. By combining modern 3D graphics with natural human-computer interaction, XR helps scientists and specialists work more efficiently and comfortably with complex molecular structures.
XR IN THE PHARMACEUTICAL INDUSTRY
The pharmaceutical sector has become a testing ground for advanced 3D visualization platforms. These platforms accelerate innovation, address legacy challenges, and streamline the drug development process. Our R&D team has developed an XR solution designed to improve efficiency, reduce development time, and empower scientists to work more intuitively with molecular structures.
OUR APPROACH
Our team created a cross-platform XR experience, compatible with both Magic Leap One mixed reality headsets and Android devices like phones and tablets. Magic Leap One combines high processing power, a quality display, and portability, making it ideal for immersive molecular visualization.
Using 3D graphics, we overlay realistic representations of molecular structures onto the physical environment. These structures are generated from standard chemical table files (SDF) loaded from our backend system. The graphics engine pipeline, historically powered by Unity for rapid prototyping, enables smooth rendering and interactive manipulation of molecules.
IMMERSIVE INTERACTION
XR allows users to view, rotate, and walk around molecular structures as if they were physical objects. Users can adjust the size of molecules to study structures at both macro and micro levels. To make interaction intuitive and effective, we implemented several key modes:
- Cutter: Remove molecular fragments for detailed study.
- Move: Change the spatial position of a molecule within the scene.
- Rotate: Adjust a molecule around a single point for better visualization.
- Zoom in/out: Scale the virtual scene for an overall or detailed view.
These tools are designed to meet the specific needs of scientists, enabling detailed analysis, editing of atoms, and modification of molecular connections.
COLLABORATION IN XR
Team collaboration is critical in drug development, but aligning multiple devices and views in a mixed reality environment is a challenge. To address this, we implemented predefined user starting positions using internal spatial anchors.
In multiplayer mode, multiple users can work together seamlessly, whether on Magic Leap AR devices or Android tablets. Teams can simultaneously view, edit, and annotate molecular structures while updates are synced to the backend for further analysis or generation of new molecules. This collaborative approach ensures that research is more efficient and that insights are shared in real time.
DATA ACCESS AND ANALYSIS
Visualization alone is not enough; scientists need actionable data. Our XR solution provides direct access to critical molecular measurements, including:
- Distances between pairs of atoms
- Ranges for atom triplets
- Torsion angles for quadruplets of atoms
This data enables users to make informed decisions and perform meaningful analysis, transforming XR interactions from visual exploration into practical scientific work.
Summary
By combining material design expertise with extended reality technologies, our project accelerates molecular design and discovery. XR enhances efficiency and collaboration as well as brings a new level of precision to understanding complex molecular structures.
SoftServe’s R&D team continuously explores emerging technologies to identify breakthrough opportunities that address real-world business challenges. If you’re exploring digital transformation in drug discovery, we’d be happy to discuss how XR can enhance your research processes and accelerate innovation.
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