Trusted Science. Delivered the Way You Need.

Applications

OpenEye’s downloadable on-premise (desktop and server) applications provide you the tools to help you design potent and selective bioactive molecules. Combining scientific innovations with the best software engineering principles, our on-premise applications are well known for both efficiency and robustness.

2025.1 Applications and Toolkits.

NEW SCIENCE and IMPROVED USABILITY

FastROCS: Grid Query Support
FastROCS TK now supports grid-based shape queries, expanding the types of queries inputs to include active site negative images, composite queries combining grids and molecules, and queries derived from crystallographic density.
Bioisostere TK: Feature Extensions
All capabilities previously available in the BROOD application are now integrated into Bioisostere TK. Users can design more selective and synthetically accessible bioisosteres by incorporating both on-target and off-target (selectivity) proteins into their queries, enabling more informed replacement suggestions. The toolkit also supports fragment bridging for macrocyclization and performs availability checks against commercial and internal databases, saving time and resources.
SZYBKI: Robust Protein–Ligand Optimization
SZYBKI and Szybki TK now provide more robust protein–ligand optimization, significantly lowering minimization failure rates. Streamlined ligand charge assignment and integration with OEDocking and/or POSIT allow users to optimize more structures with greater efficiency.
And much more.

Trusted Science.

AFITT

Automatic ligand fitting to crystallographic density

BROOD

Fragment replacement for molecular design

EON

Electrostatic similarity for lead-hopping

FILTER

Compound property calculation & removal of undesirables

OEDocking

Docking for lead discovery and lead optimization

OMEGA

Rapid, accurate conformer generation

pKa Prospector

Providing protonation insights for novel molecules

QUACPAC

Tautomer/protomer enumeration & charge assignment

ROCS^®

Shape similarity for lead discovery and lead hopping

SPRUCE

Protein preparation and modeling

SZMAP/GamePlan

Understanding water interactions in a binding site

SZYBKI/FreeForm

Molecular energetics with force fields

VIDA

Visualization & communication of modeling results

SiteHopper

Protein binding sites similarity search

Delivered the Way You Need.

Orion® Web-Based Cloud Platform

All you need is a web browser. No hassle with hardware maintenance or data backups. Convenient access to on-demand compute resource. Very flexible.

Desktop and Linux Applications

When you prefer software applications on your local hardware. We support Linux, Windows, or macOS-based systems. Your choice.

Development Toolkits

Creating your own modeling and cheminformatics custom solutions and services was never easier. Get creative.

Consulting Services

Leverage our scientific team’s expertise with many decades of experience in pharmaceutical research. Let us solve your most challenging therapeutic discovery needs. Together.