Ligand-Based Design

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.

Structure-Based Lead Optimization with Non-Equilibrium Switching (NES) Chris Neale1, Gaetano Calabró1, and Christopher Bayly1 1OpenEye, Cadence Molecular Sciences, 9 Bisbee Court Suite D, Santa Fe, NM 87508 Summary: OpenEye NES predicts, within hours, ligand affinities with useful rank-order relations For DMTA cycles, selection enrichment is more important than correlation or rank ordering NES achieves 2- to 4-fold enrichments across a broad spectrum of protein targets and ligand chemistries