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

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 our associate Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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.