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

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, Molecule Search, ROCS^®, FastROCS™, Orion^®

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.