Trusted Science. Delivered the Way You Need.

OpenEye Lead Discovery Solutions

Researchers trust OpenEye solutions for virtual screening, ligand-based design, and structure-based design because they’re fast, accurate, and reliable. And because these tools are accessible in a variety of ways, teams can easily integrate OpenEye science into their unique research environments.

Trusted Science.

Ultra-Large Scale Virtual Screening

Search using ligand-based (FastROCS™), structure-based (Gigadock™), or combined ligand-and-structure based (Gigadock Warp) approaches with unrivaled speed and scale. Access directly to several commercial compound libraries with more than 24 billion commercially available compounds

Molecular Docking and Scoring

Rigorous exhaustive docking methods for use with or without known bound ligand (OEDOCKING/HYBRID/FRED)

Electrostatic Similarity Search

Identify highly diverse active molecules using electrostatic potential (EON)

Shape Alignment and Scoring

Industry’s gold standard solution for in rapid shape-based alignment and scoring (CPU based ROCS® and GPU based FastROCS TK)

Conformational Generation

Find bioactive conformers by efficiently sampling relevant conformational space (OMEGA)

Rapid 2D and 3D Similarity Searching

Achieve maximum molecular diversity with integrated 2D and 3D search. Simply sketch or paste your molecule, modify the query, and get near-instantaneous results—all from your web browser (Orion Molecule Search)

Molecular Properties

Perform property calculation and filtering (FILTER) and Tautomer/protomer enumeration & charge assignment (QUACPAC)

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.