#machine learning
Jan 2026
MetalloDock: Decoding Metalloprotein-Ligand Interactions via Physics-Aware Deep Learning for Metalloprotein Drug Discovery.
Accurate prediction of metalloprotein-ligand interactions is critical for metalloprotein-targeted drug discovery. Conventional docking tools and existing deep learning (DL) models fail to reliably capture metal-ligand interactions, hampering the discovery of potent metalloprotein inhibitors. Here, we propose MetalloDoc...
Hui Zhang, Xujun Zhang, Qun Su et al.
· Journal of the American Chem... · 6 citations