BOSTON– Cadence Molecular Sciences (OpenEye), a business unit of Cadence (Nasdaq: CDNS), has unveiled ROCS X, an AI-enabled virtual screening solution that enables scientists to conduct three-dimensional searches across trillions of drug-like molecules. The launch was announced during miniCUP Boston.
Developed in collaboration with Treeline Biosciences, a biotechnology company dedicated to advancing therapies for serious medical conditions such as cancer, ROCS X has already demonstrated its potential. Using the platform, Treeline has sourced more than 150 synthesizable drug candidates from novel chemical space for further evaluation.
“We were challenged by Treeline Biosciences to build and create search capabilities for databases of 3D synthetically accessible drug-like molecules at an unprecedented scale,” said Geoff Skillman, Vice President of Research & Development at Cadence Molecular Sciences. “Industry data shows—and we continue to demonstrate—that searching a larger chemical space yields more diverse compounds and more unique scaffolds, enabling customers to accelerate discovery of potential drug candidates.”
ROCS X integrates Cadence’s Orion Molecular Design Platform with OpenEye OMEGA conformer generation and ROCS (Rapid Overlay of Chemical Structures) virtual screening tools, now enhanced with AI-powered 3D search. The system enables highly efficient shape and electrostatic overlays across trillions of molecules, offering performance improvements of at least three orders of magnitude compared to traditional approaches.
“Using Cadence ROCS X, scientists at Treeline can now search trillions of drug-like molecules—an achievement that was unimaginable just a few years ago,” said Eric Manas, Senior Vice President of Medicine Design at Treeline Biosciences. “By running ROCS X, we’ve identified novel chemical matter leading to promising 3D ligand-protein structures across multiple drug discovery projects.”
In validation tests, ROCS X was compared with FastROCS enumerated search and reproduced 97 percent of identical molecules from a sample set of 1,000. The tool allows researchers to screen vastly larger chemical libraries with greater efficiency, helping uncover molecules with high synthetic success rates and verified experimental binding to targets.
