Science
Use physics-based design to advance:
- Biomolecular target exploration
- Hit identification, hit-to-lead, and lead optimization
- Free energy predictions
- Pharmaceutical formulations
Speed
Break the speed barrier searching billions of available molecules
- Ligand- and structure-based virtual screening
- Molecular dynamics (MD) simulations
- Affinity predictions
- Quantum chemistry calculations
2D similarity search on billions of ligands in
Seconds
3D similarity search on billions of ligands in
Minutes
Dock billions of ligands in
Hours
Scale
Accelerate science to the speed of now
- Screen ultra-large scale compound databases
- Perform long timescale MD simulations on large systems
- Improve impact using rigorous theory & efficient algorithms
- Design & screen antibody libraries using NGS
ROCS X: AI-Enabled Molecular Search Unlocks Trillions
Webinar: Modular Molecular Modeling
Webinar: OpenEye's Free energy prediction for drug discovery: Ideas at breakfast, discoveries by lunch
CUP XXV - Santa Fe March 10-12, 2026
Webinar: Novel Hits from Beyond the Known: ROCS X
Webinar: Modular Molecular Modeling
Webinar: OpenEye's Free energy prediction for drug discovery: Ideas at breakfast, discoveries by lunch
CUP XXV - Santa Fe March 10-12, 2026
Webinar: Novel Hits from Beyond the Known: ROCS X
Resources
Glimpse the Future through News, Events, Webinars and more
News
ROCS X: AI-Enabled Molecular Search Unlocks Trillions
BOSTON, OpenEye miniCUP—Sept. 25, 2025—Cadence Molecular Sciences (OpenEye), a business unit of Cadence (Nasdaq: CDNS), announced today at miniCUP Boston, the launch of ROCS X, an AI-enabled virtual screening solution that allows scientists to conduct 3D searches of trillions of drug-like molecules.
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Upcoming Webinar
Webinar: Modular Molecular Modeling
Webinar: Modular Molecular Modeling Join our February miniWebinar led by Paul Hawkins, Product Evangelist. About this session: This webinar will provide an overview of our software libraries or toolkits, with an emphasis on how they can be used to efficiently develop customized, integrated solutions to complex problems in modern drug discovery. We will highlight several examples of the impact our toolkits have in solving a wide variety of problems for our users, including work from PubChem, Pfizer, and AstraZeneca. We will also illustrate the central place that they play in developing our own solutions.
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