Focused On-demand Library for NACHT, LRR and PYD domains-containing protein 6

Focused On-demand Libraries - Reaxense 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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

P59044

UPID:

NLRP6_HUMAN

Alternative names:

Angiotensin II/vasopressin receptor; PYRIN-containing APAF1-like protein 5

Alternative UPACC:

P59044; A8K9F3; E9PJZ8

Background:

NACHT, LRR, and PYD domains-containing protein 6 (NLRP6) serves as a critical sensor in the NLRP6 inflammasome, pivotal for innate immunity and inflammation. It recognizes pathogens and damage signals, such as lipoteichoic acid and dsRNA, triggering inflammasome assembly and pro-inflammatory responses. NLRP6's role extends to maintaining epithelial integrity and defending against microbial infections in the intestine.

Therapeutic significance:

Understanding the role of NACHT, LRR, and PYD domains-containing protein 6 could open doors to potential therapeutic strategies, especially in diseases where inflammation and innate immunity play a key role.