Cadence Unveils AI-Driven ROCS X AI-Enabled Molecular Search, Unlocking Multi-trillion Molecule Virtual Screening

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Cadence Molecular Sciences (OpenEye), a business unit of Cadence, announced 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. The ROCS X technology was developed and validated through collaboration with Treeline Biosciences, a biotechnology firm focused on addressing serious medical conditions such as cancer. Utilizing ROCS X, Treeline has physically sourced over 150 novel compounds for evaluation as potential drug candidates.

“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, Research & Development, 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 achieves this breakthrough by building on the Cadence® Orion® Molecular Design Platform, uniting the proven OpenEye OMEGA conformer generation and ROCS® (Rapid Overlay of Chemical Structures) virtual screening software products with AI-enabled 3D search. This powerful combination delivers reliable, efficient, and computationally affordable shape and electrostatic overlays from trillions of molecules. By creating 3D representations of molecules along with electrostatics, ROCS X delivers a performance increase of at least three orders of magnitude over current approaches, outperforming other technologies that claim 3D search or rely on feature trees.

“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, 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 a validation experiment, ROCS X was compared to traditional FastROCS enumerated search and found 97% identical molecules from a set of 1,000. Customers can use these industry-leading methods to search over a thousand times more molecules in the synthon space. As such, Treeline has identified a variety of molecules with consistently high synthetic success rates and multiple experimental structures of hits bound to targets.