Focused On-demand Library for NACHT, LRR and PYD domains-containing protein 3

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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q96P20

UPID:
NLRP3_HUMAN

ALTERNATIVE NAMES:
Angiotensin/vasopressin receptor AII/AVP-like; Caterpiller protein 1.1; Cold-induced autoinflammatory syndrome 1 protein; Cryopyrin; PYRIN-containing APAF1-like protein 1

ALTERNATIVE UPACC:
Q96P20; A0A024R5Q0; B2RC97; B7ZKS9; B7ZKT2; B7ZKT3; O75434; Q17RS2; Q59H68; Q5JQS8; Q5JQS9; Q6TG35; Q8TCW0; Q8TEU9; Q8WXH9

BACKGROUND:
The protein NLRP3, with alternative names such as Cryopyrin, is integral to the body's inflammatory response, mediating the activation of the inflammasome in reaction to cellular stress and pathogens. Its ability to initiate the secretion of inflammatory cytokines and induce pyroptosis positions NLRP3 as a key player in the immune defense mechanism.

THERAPEUTIC SIGNIFICANCE:
Given NLRP3's involvement in a spectrum of inflammatory diseases, targeting this protein offers a promising avenue for drug discovery. The connection between NLRP3 and diseases like Keratoendothelitis fugax hereditaria and Deafness, autosomal dominant, 34, with or without inflammation, underscores the therapeutic potential of modulating NLRP3 activity. Harnessing this knowledge could lead to groundbreaking treatments for these and related conditions.

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