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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.

Molecular model.

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)

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