Graph-Based Deep Learning Models for Predicting p K a Values of Protein-Ionizable Residues via Physically Inspired Feature Engineering
Abstract
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.
Fields of Study & Subjects
Computational Drug Discovery Methods
Protein Structure and Dynamics
Machine Learning in Bioinformatics
Publication details
- Journal / source
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Volume
- 66
- Issue
- 3
- Pages
- 1742–1756
- Publication date
- 22 January 2026
- Language
- EN