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Journal of Chemical Information and Modeling|October 28, 2025
Polaris Challenge: Data-Driven Priors to Improve Docking for Pose PredictionKunyang Sun, Yingze Wang, Justin Purnomo, et al.The Journal of Physical Chemistry. A|July 16, 2024
Chemically Accurate Singlet-Triplet Gaps of Arylcarbenes from Local Hybrid Density FunctionalsRobin Grotjahn, Justin Purnomo, Dayun Jin, et al.Journal of Chemical Information and Modeling|February 6, 2026
More Accurate Binding Affinity Prediction Using Protein Homology and Ligand-Based Transfer LearningJustin Purnomo, Caitlin Kim, Kunyang Sun, et al.Biorxiv : the Preprint Server for Biology|April 27, 2026
LinkLlama: Enabling Large Language Model for Chemically Reasonable Linker DesignKunyang Sun, Yingze Wang, Justin Purnomo, et al.Journal of Chemical Information and Modeling|February 26, 2026
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery DataHugo MacDermott-Opeskin, Jenke Scheen, Cas Wognum, et al.Pageof 1