Marine Bugnon

The paper improves the molecular docking algorithm Attracting Cavities, enhancing its speed, sampling, and versatility while demonstrating better performance compared to AutoDock Vina.

This study compares co-folding and docking methods for drug design, finding that physics-based docking outperforms co-folding for novel ligands and provides physical rationale for binding.

This paper introduces TCRfp, a method converting TCR 3D structures into 1D fingerprints for high-throughput repertoire analysis and epitope recognition prediction.