DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

Topics

DynamicBind · ligand-specific protein conformations · Equivariant diffusion models · protein-ligand complex structure prediction · energy landscape construction · unbound protein structures · Molecular docking · Virtual screening · cryptic pockets · Protein conformational changes · deep equivariant generative model · equilibrium state transitions · holo-structure-free prediction · Undruggable targets · protein dynamics modeling · Ligand-induced conformational changes