July 16, 2026
Publication: Quantum Pharmacophore-Based Virtual Screening Enables Prospective Discovery of Chemotype-Diverse Dengue NS5 Inhibitors
Gradient Biomodeling, in collaboration with the Johnson and Johnson’s Global Public Health organization and the Structural Genomics Consortium, has published new research in the Journal of Chemical Information and Modeling showcasing a breakthrough in computational drug discovery. The study leverages Gradient Biomodeling’s proprietary quantum pharmacophore technology, which integrates density functional theory and quantum theory of atoms in molecules, to efficiently screen a library of nearly 44 million compounds. Using a target-conditioned, interaction-centric approach, the team identified five chemically distinct inhibitors targeting the challenging, highly dynamic binding pockets of the Dengue virus NS5 RNA-dependent RNA polymerase. These findings demonstrate the platform’s capacity to uncover novel therapeutic candidates that evade conventional screening methods.