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

Focused On-demand Libraries - Reaxense 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. Our partner Reaxense helps in synthesizing and delivering these compounds.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

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:

NACHT, LRR, and PYD domains-containing protein 3, known as NLRP3, plays a pivotal role in the immune system. It acts as a sensor component of the NLRP3 inflammasome, crucial for the activation of inflammatory responses to pathogens and cellular damage. This protein's activation leads to the secretion of key inflammatory cytokines and pyroptosis, a form of cell death. NLRP3's involvement in various cellular processes underscores its significance in maintaining homeostasis.

Therapeutic significance:

NLRP3 is implicated in several autoinflammatory diseases, including Familial Cold Autoinflammatory Syndrome 1, Muckle-Wells Syndrome, and others, highlighting its potential as a therapeutic target. Understanding the role of NLRP3 could open doors to potential therapeutic strategies, offering hope for treatments that could alleviate symptoms or even cure these conditions.