Binding-Affinity

The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction

Introduces AGL-EAT-Score, an algebraic graph-based scoring function for ligand–receptor binding affinity prediction; shows strong benchmark performance.

Farjana Mukta Masud Rana Avery Meyer Sally Ellingson Duc Nguyen

Geometric Graph Learning to Predict Changes in Binding Free Energy and Protein Thermodynamic Stability upon Mutation

This study introduces GGL-PPI, a geometric graph learning approach that accurately predicts mutation-induced binding free energy changes and protein stability using atom-level structural features.

Masud Rana Duc Nguyen