Trusted Science. Delivered the Way You Need.

OpenEye Hit Identification Solutions

Finding the right hits starts with trusting your search. OpenEye solutions bring fast, accurate, and reliable virtual screening, ligand-based design, and structure-based design to every stage of hit identification, from trillion-molecule libraries down to a focused set worth pursuing. Available as a cloud platform, desktop applications, or toolkits, OpenEye science fits into any research environment.

Complementarity in shape and electrostatics drives protein-ligand binding. OpenEye is the industry leader and pioneer in applying shape and electrostatics to hit identification, helping scientists discover drugs faster and more effectively.

Trusted Science.

Ultra-Large Scale Virtual Screening

Search using ligand-based (FastROCS™ and AI-enabled ROCS™ X), structure-based (Gigadock™), or combined ligand- and structure-based (Gigadock Warp) approaches with unrivaled speed and scale. Search trillions of molecules in synthon space, or directly access over 24 billion molecules in prepared commercial compound libraries.

Shape Alignment and Scoring

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

Molecular Docking and Scoring

Rapid and accurate docking methods for use with or without a known bound ligand (OEDOCKING/HYBRID/FRED).

Electrostatic Similarity Search

Identify highly diverse active molecules using electrostatic potential (EON).

Conformation 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).

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.