2 papers
q-bio.BM2025
A Geometric Graph-Based Deep Learning Model for Drug-Target Affinity Prediction
Md Masud Rana, Farjana Tasnim Mukta, Duc D. Nguyen
In structure-based drug design, accurately estimating the binding affinity between a candidate ligand and its protein receptor is a central challenge. Recent advances in artificial…
cs.LG2025
Geometric Multi-color Message Passing Graph Neural Networks for Blood-brain Barrier Permeability Prediction
Trung Nguyen, Md Masud Rana, Farjana Tasnim Mukta +2
Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced mole…