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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.

Lead Discovery Overview.

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 5 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

Sketch-and-search by 2D and 3D similarity from a web browser and get near instantaneous results (Orion® Data Sources)

Molecular Properties

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

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