Cadence Molecular Sciences has launched ROCS X, an AI-enabled virtual-screening solution designed to conduct 3D searches across trillions of drug-like molecules. This innovative technology was developed in collaboration with Treeline Biosciences, a biotech firm focused on serious medical conditions, including cancer. Treeline has utilized ROCS X to identify over 150 novel compounds for potential drug development.
Geoff Skillman, vice president of R&D at Cadence, emphasized that the challenge posed by Treeline led to the creation of unprecedented search capabilities for 3D synthetically accessible molecules. The ability to explore a larger chemical space is crucial, as it enhances the diversity of compounds and unique scaffolds available for drug discovery, thereby accelerating the identification of potential candidates.
ROCS X builds on the Cadence® Orion® Molecular Design Platform, integrating the OpenEye OMEGA conformer generation and ROCS® virtual screening software with AI-driven 3D search capabilities. This integration allows for reliable and efficient overlays from trillions of molecules, achieving a performance increase of at least three orders of magnitude compared to existing technologies.
Eric Manas, senior vice president of Medicine Design at Treeline, noted that ROCS X enables scientists to explore chemical spaces previously considered unattainable, leading to the discovery of promising 3D ligand-protein structures across various drug discovery initiatives. In validation tests, ROCS X demonstrated a 97% match rate with traditional search methods, underscoring its potential to significantly enhance the drug discovery process.
Early access to ROCS X is currently available, with general release anticipated in the first quarter of 2026. Interested parties can request advanced access by contacting oe-sales@cadence.com.
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