Focused On-demand Library for Kallikrein-8

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
O60259

UPID:
KLK8_HUMAN

ALTERNATIVE NAMES:
Neuropsin; Ovasin; Serine protease 19; Serine protease TADG-14; Tumor-associated differentially expressed gene 14 protein

ALTERNATIVE UPACC:
O60259; Q5V9X1; Q5V9X2; Q8IW69; Q9HCB3; Q9NR68; Q9NR69; Q9UIL9; Q9UQ47

BACKGROUND:
Kallikrein-8, alternatively named Ovasin or Tumor-associated differentially expressed gene 14 protein, is a serine protease with a broad spectrum of activity. It cleaves several substrates including collagen type IV and fibronectin, playing a role in skin desquamation, keratinocyte proliferation, and spinal cord injury pathogenesis. Its function in the hippocampus is crucial for synaptic bouton formation and long-term potentiation, essential for learning and memory.

THERAPEUTIC SIGNIFICANCE:
Exploring Kallikrein-8's functions offers a promising avenue for developing novel therapeutic approaches. Given its role in synaptic formation, plasticity, and neural regeneration, targeting Kallikrein-8 could lead to breakthroughs in treating cognitive disorders and facilitating recovery from neural injuries.

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