SE(3)-Equivariant Ternary Complex Prediction Towards Target Protein Degradation.

ABSTRACT: Targeted protein degradation (TPD) induced by small molecules has emerged as a rapidly evolving modality in drug discovery, targeting proteins traditionally considered "undruggable." This strategy induces the degradation of target proteins rather than inhibiting their activity, achieving desirable therapeutic outcomes. Proteolysis-targeting chimeras (PROTACs) and molecular glue degraders (MGDs) are the primary small molecules that induce TPD. Both types of molecules form a ternary complex linking an E3 ubiquitin ligase with a target protein, a crucial step for drug discovery. While significant advances have been made in in-silico binary structure prediction for proteins and small molecules, ternary structure prediction remains challenging due to obscure interaction mechanisms and insuffici

SUBMITTER: Xue F 

PROVIDER: S-EPMC11888550 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature