Graph-Based Deep Learning Models for Predicting p K a Values of Protein-Ionizable Residues via Physically Inspired Feature Engineering
Ziyu Song, Ruixuan Wang, Xun Jiao, Zuyi Huang · Journal of Chemical Information and Modeling · 2026
models and the curated dipole moment-enhanced data set based on a polarizable FF offer a valuable resource for the research community, with potential applications in early-stage drug target identification and protein engineering.