At the miniCUP Boston event, Cadence Molecular Sciences (OpenEye), a business unit of Cadence, announced the launch of ROCS X, an advanced, AI-enabled virtual screening solution. This new technology enables scientists to perform 3D searches of trillions of drug-like molecules, a significant leap forward in drug discovery.

This innovation was developed and validated in collaboration with Treeline Biosciences, a biotechnology firm focused on addressing serious medical conditions, including cancer. Through its use of ROCS X, Treeline has already successfully identified and sourced over 150 novel compounds for evaluation as potential drug candidates.

According to Geoff Skillman, vice president of Research & Development at Cadence Molecular Sciences, the company developed ROCS X to meet the challenge from Treeline to create a search capability for massive databases of 3D synthetically accessible molecules. This breakthrough is built on the Cadence Orion Molecular Design Platform and integrates existing OpenEye products, including OMEGA conformer generation and ROCS virtual screening software, with AI-enabled 3D search. By creating 3D representations of molecules with electrostatics, ROCS X delivers a performance increase of at least three orders of magnitude over current methods, far surpassing other 3D search technologies.

Eric Manas, senior vice president of Medicine Design at Treeline Biosciences, highlighted that ROCS X has allowed his company's scientists to search a number of molecules that was unimaginable just a few years ago. In a validation experiment, the new technology found 97% of the same molecules as a traditional search method but was able to search over a thousand times more molecules in the synthon space. This capability has already allowed Treeline to identify a variety of molecules with high synthetic success rates and promising experimental structures. Early access to ROCS X is available now, with general availability expected in the first quarter of 2026.