2 papers
cs.LG2025
EquiCPI: SE(3)-Equivariant Geometric Deep Learning for Structure-Aware Prediction of Compound-Protein Interactions
Ngoc-Quang Nguyen
Accurate prediction of compound-protein interactions (CPI) remains a cornerstone challenge in computational drug discovery. While existing sequence-based approaches leverage molecu…
cs.LG2024
MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker Joints
Mogan Gim, Jueon Park, Soyon Park +5
Molecular core structures and R-groups are essential concepts in drug development. Integration of these concepts with conventional graph pre-training approaches can promote deeper…