AI Curated Neurodegenerative Library
1. Mitochondrial Homeostasis & Mitophagy
Targeting the clearance of damaged mitochondria to halt early neurodegeneration.
- USP30 (Inhibitors): Accelerates mitophagy by preventing the deubiquitination of damaged mitochondria. A prime target for AI-driven small molecule discovery.
- PINK1/Parkin (Activators): Restores the natural neuroprotective "tagging" process for dysfunctional mitochondria, essential for treating Parkinson’s.
2. Neuroinflammation & Immunomodulation
Shifting microglial activity from neurotoxic to neuroprotective states.
- TREM2 (Agonists): Enhances the ability of microglia to detect and phagocytose amyloid-beta plaques and debris.
- NLRP3 (Inhibitors): Blocks the assembly of the inflammasome to stop the chronic "cytokine storm" driving Alzheimer’s and ALS.
- Sigma-1 Receptor (Modulators): Chaperone protein target that restores proteostasis and dampens neuroinflammation.
3. Druggable Kinases & Signaling
High-precision modulation of pathways regulating neuronal survival and structural integrity.
- LRRK2 (Inhibitors): Selective, BBB-permeable inhibitors designed to treat genetic and idiopathic Parkinson’s Disease.
- ROCK1/2 (Inhibitors): Promotes neuronal survival, enhances blood flow, and stimulates axonal regrowth by inhibiting Rho-kinases.
Selection Methodology & AI Optimization
Using established reference molecules (known inhibitors and activators) for the aforementioned targets, the candidates in this library were strategically selected from the CD (ChemDiv) Collection using advanced AI-driven virtual screening.
By leveraging deep learning models and multi-parameter optimization (MPO), each molecule has been curated to meet the following criteria:
- Optimized CNS Penetration: Every compound has been predicted for high blood-brain barrier (BBB) permeability. This ensures that the molecules can effectively reach their targets within the central nervous system at therapeutic concentrations.
- Enhanced Selectivity: AI algorithms were employed to screen against potential off-targets, resulting in a library optimized to minimize off-target toxicity. This high level of specificity reduces the risk of systemic side effects, making these molecules ideal starting points for neurodegenerative drug discovery.
This combination of biological relevance and AI-refined pharmacokinetics makes the AI Curated Neurodegenerative Library a powerful tool for accelerating the development of next-generation CNS therapies.