---
title: "Science Brief: Orion Molecule Search - Unlocking Vast Chemical Space with High-Speed 2D/3D Search"
description: Industry scientists have reported that OpenEye’s Free Energy Nonequilibrium Switching (FE-NES) offers a 5-10X higher throughput and 2-5X more cost-effective alternative to traditional methods like free energy perturbation or thermodynamic integration, which typically require extensive sampling near equilibrium. 
---

[Science Briefs ](https://www.eyesopen.com/science-briefs)

# [Science Brief: Orion Molecule Search - Unlocking Vast Chemical Space with High-Speed 2D/3D Search](https://www.eyesopen.com/science-briefs/orion-molecule-search-overview)

 Written by [OpenEye, Cadence Molecular Sciences](https://www.eyesopen.com/science-briefs/author/openeye-cadence-molecular-sciences) | Mar 25, 2026 9:39:18 AM

**Orion Molecule Search: Unlocking Vast Chemical Space with High-Speed 2D/3D Search**

Matt Geballe and Lukas Eberlein

*OpenEye, Cadence Molecular Sciences, 9 Bisbee Court Suite D, Santa Fe, NM 87508*

**Summary:**

- - Searches very large vendor libraries in seconds to minutes
    - Find analogs and new scaffolds with 2D, substructure, and 3D shape & feature similarity
    - Sketch-and-search web interface runs entirely in the cloud with no local compute required
    - Integrates seamlessly into downstream modeling workflows

**Product Keywords:**  [Virtual Screening](https://www.eyesopen.com/large-scale-virtual-screening), [Molecule Search](https://www.eyesopen.com/orion-molecule-search), [ROCS®](https://www.eyesopen.com/rocs), [FastROCS™](https://www.eyesopen.com/fastrocs-tk), [Orion®](https://www.eyesopen.com/orion) 

[**Download PDF copy**](https://www.eyesopen.com/hubfs/Science-Brief/OE_Science_Brief_Molecule_Search_Overview_02_2026F.pdf)

 

**Abstract:**

OpenEye’s Orion Molecule Search makes it fast and effortless to explore vast chemical spaces using high-performance 2D and 3Dsimilarity search. Instead of juggling multiple vendor databases or managing your own infrastructure, you can search hundreds of millions of commercially available compounds directly from a web browser. Orion Molecule Search is powered by industry leading shape and chemical feature (color) similarity search (FastROCS) to help you find high-quality hits.

 

*OrionMolecule Search offers **unified2D/3D search across vendor-ready chemical space, powered by industry leading FastROCS,to instantly uncover high-quality analogs*.

 

Submit any query molecule via sketch, SMILES,cut-and-paste, name, or file upload to instantly find close analogs, new scaffolds, or shape-matched candidates using high-speed 2D and 3D similarity search.

 

*Clear and intuitive results.Instantly visualize molecular relationships with intuitive color-coding, makingit easy to spot similarities at a glance*.

 

The entire process is scalable, shareable, and reproducible across teams. Orion Molecule Search helps R&D groups accelerate hit discovery and expand chemical diversity, allowing medicinal chemists and computational scientists to focus on designing better molecules rather than managing data or compute resources.

 

©2026 OpenEye, Cadence Molecular Sciences (02-2026)

[View full post](https://www.eyesopen.com/science-briefs/orion-molecule-search-overview)

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