Focused On-demand Library for NACHT, LRR and PYD domains-containing protein 1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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.


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
Q9C000

UPID:
NLRP1_HUMAN

ALTERNATIVE NAMES:
Caspase recruitment domain-containing protein 7; Death effector filament-forming ced-4-like apoptosis protein; Nucleotide-binding domain and caspase recruitment domain

ALTERNATIVE UPACC:
Q9C000; E9PE50; I6L9D9; Q9BZZ8; Q9BZZ9; Q9H5Z7; Q9H5Z8; Q9HAV8; Q9UFT4; Q9Y2E0

BACKGROUND:
The protein NACHT, LRR and PYD domains-containing protein 1, known alternatively as Caspase recruitment domain-containing protein 7, is integral to innate immunity. It constitutes the precursor of the NLRP1 inflammasome, facilitating its autoproteolytic processing and activation in response to pathogens and damage-associated signals. This activation triggers the release of key inflammatory cytokines and initiates pyroptosis, underscoring its critical role in the body's defense mechanisms.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in diseases such as Vitiligo-associated multiple autoimmune disease, Palmoplantar carcinoma, and Autoinflammation with arthritis and dyskeratosis, NLRP1 represents a promising target for drug discovery. The protein's role in these diseases underscores the potential for developing novel therapeutic interventions that could alleviate symptoms or modify disease progression.

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