Trusted Science. Delivered the Way You Need.

Large Scale Virtual Screening

No matter the size of the space you want to search, OpenEye has a fast and cost-effective virtual screening option for you. Delivering 2D and 3D virtual screening solutions at the scale you need, the speed you want, and the computing cost you desire.

Trusted Science.

2D Ligand-Based

Screening by 2D structure and/or fingerprint (GraphSim TK)

3D Ligand-Based

Search billions of molecules in minutes. Extremely fast screening by shape and chemical-features similarity (ROCS®, FastROCS™, FastROCS™ Plus)

3D Structure-Based

Dock billions of molecules with Gigadock™, for the most rigorous results, and with Gigadock Warp, when speed and affordability matters (Gigadock, Gigadock Warp)

Combined 3D Ligand- and Structure-Based

Ready-to-use workflows that combine the best of 3D ligand- and structure-based methods (FastROCS Plus, Gigadock Warp)

Property Calculation and Filter

Calculate molecular properties and filter out undesirables (FILTER)

Ready-for-Search Compound Libraries

Single point access to more than 12 billion stereoenumerated molecules from reputable commercial vendors and public databases, ready for search (Orion® Compound Library Collection)

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.