A geometric rotation-equivariant spherical convolutional and gaussian radial basis network for predicting protein-ligand binding affinity

2026/07/28 by Bin Wan, Gaili Li, Gai‐Li Li +1
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics

paper · doi:10.1007/s00530-026-02570-w

openalex publication_date 2026/07/28 · openalex created_date 2026/07/29 · openalex updated_date 2026/07/29

Citations

• AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
• AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
• Hierarchical, rotation‐equivariant neural networks to select structural models of protein complexes
• Physics‐based protein structure refinement in the era of artificial intelligence
• E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials