Scalable Structural Biology for Drug Discovery

Transform your cryo-EM data into discovery.

Cryogenic Electron Microscopy (cryo-EM) captures proteins in their native conformational ensembles, but turning that data into actionable insights for drug discovery is often complex and time-consuming. OpenEye’s Structural Biology workflows in Orion simplify this process by seamlessly combining cryo-EM data with weighted ensemble molecular dynamics (WEMD) simulations. Guided by cryo-EM maps, these automated workflows explore conformational landscapes to identify the best-fit protein conformers. The resulting ensembles can be used directly, without further modification, for critical downstream applications including cryptic pocket detection and binding site analysis with SiteHopper.

Get more from your cryo-EM data. Find your new therapeutic opportunities hidden in complex protein structures.

Get more from your cryo-EM data. HER2–trastuzumab–pertuzumab complex (purple) with cryo-EM density map (green); OpenEye's Structural Biology calculations reveal best-fit structures and pathways from heterogeneous maps with high-throughput automation.

Features

Automated Model Building.

Build your experimental or AI-model proteins into cryo-EM maps, reducing time-consuming manual adjustments required by other platforms while maintaining structural accuracy.
Physics-Based Simulations.

Leverage efficient Weighted Ensemble Enhanced Sampling MD simulations with your cryo-EM maps. Extract structural insights and identify protein conformer ensembles consistent with many maps simultaneously.
Seamless Integration with Drug Discovery Pipelines.

Seamlessly move from structural determination to drug candidates. Use resulting protein ensembles for downstream applications such as binding site identification and hit finding, all within Orion.
Cloud-Native, Scalable Computing .

Unlike on-premise solutions, Orion runs entirely in the cloud, eliminating hardware limitations and providing on-demand scalability for even the most complex cryo-EM datasets .

No need for high-resolution maps; capture experimental heterogeneity at any resolution with automated simulation-based structural modeling to reveal hidden conformations and accelerate drug discovery.

Why choose Orion for your cryo-EM structural biology needs?

Built on Orion’s cloud-native platform, the Structural Biology workflows deliver speed, accuracy, and scalability that traditional methods cannot match. From raw cryo-EM density maps to high-resolution structural models, Orion empowers scientists to extract more value from their data, reduce bottlenecks in structural modeling, and accelerate discovery. By making advanced simulation and modeling accessible in a single automated environment, Orion helps researchers reveal new therapeutic opportunities hidden in complex protein structures.

Unlock the Future of Structural Biology

With Orion’s Structural Biology modeling tools, researchers can accelerate discoveries, reduce manual effort, and gain deeper insights into molecular structures; all within a powerful, cloud-native platform.

Use with Experimental or AI-Model Proteins
Flexibly combine experimental or AI-derived protein structures with cryo-EM maps to obtain the best ensemble of protein conformations.
Accuracy of Physics-Based Simulations  
Using Weighted Ensemble MD, you get the accuracy of long-timescale MD at a fraction of the computational cost. Capturing biologically meaningful rare events that are critical for drug discovery.
Built for Structural Biologists
Easy to use. Designed for novice and expert structural biologists and computational chemists to generate best-fit structures and analyze protein models with ease.

Ready to experience the next generation of cryo-EM analysis? Try Orion today and revolutionize your research.

Explore heterogeneity consistent with experimental data. Using Weighted Ensemble MD, you get the accuracy of long-timescale MD at a fraction of the computational cost. Capturing biologically meaningful rare events and extracting the most probable paths that are critical for drug discovery.

Get more out of your protein data. OpenEye's Structural Biology tools provide high-throughput automated structural modeling across many maps, with structure prediction grounded in physics.

FAQs

: Consensus maps from homogeneous refinement; heterogeneous maps from 3D classification; maps from methods like cryoDRGN and 3DVA and RECOVAR (map, mean map and eigen map).
: OpenEye's Structural Biology tools use Weighted Ensemble MD to efficiently explore a wide range of protein conformations and identify structures consistent with multiple cryo-EM maps simultaneously. Structural modeling of heterogeneity that might take days or weeks if done manually can now be completed in just hours.
: Structural Biology tools are available as an off-the-shelf cloud solution or as a custom solution to precisely match your company's business needs.

Please contact us at sales@eyesopen.com