De novo PROTAC Design Solution
Targeted protein degradation by Proteolysis-Targeting Chimeras (PROTACs) for undruggable drug targets.
Context
PROTACs for undruggable drug targets
Proteolysis Targeting Chimeras (PROTACs) represent a paradigm shift in drug discovery and therapeutic intervention, offering a powerful approach to address previously “undruggable” targets. By harnessing the cell’s own protein degradation machinery, PROTACs open new avenues for treating diseases ranging from cancer to neurodegenerative disorders.
Why Choose PROTACs?
Our Solution
The Aganitha Advantage
- Advanced Structural Modeling: We begin with precise modeling of the Protein of Interest (POI) and E3 ligase complex, ensuring a solid foundation for PROTAC design.
- High-Affinity Ligand Screening: Our GPU-accelerated virtual screening platform rapidly identifies high-affinity ligands for both the POI and E3 ligase.
- Synthesizable Linkers: We employ a library of laboratory tested synthesizable linkers.
- Comprehensive Hit Identification: Our automated PROTAC construction and evaluation process considers multi-parameter optimization, binding affinity, and predicted degradability of the ternary complex.
- Advanced Hit-to-Lead Optimization: We utilize deep learning-based degradability prediction to optimize PROTAC architecture, and MD simulations to refine candidates, ensuring optimal ternary complex formation and stability.
