Focused On-demand Library for NACHT, LRR and PYD domains-containing protein 9

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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.

We employ our advanced, specialised process to create targeted 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q7RTR0

UPID:

NLRP9_HUMAN

Alternative names:

Nucleotide-binding oligomerization domain protein 6; PYRIN and NACHT-containing protein 12

Alternative UPACC:

Q7RTR0; B2RN12; Q86W27

Background:

NACHT, LRR, and PYD domains-containing protein 9 (NLRP9) is pivotal in innate immunity, acting as the sensor component of the NLRP9 inflammasome. It responds to pathogens like rotavirus by forming an inflammasome complex with NLRP9, PYCARD, and CASP1, leading to the activation of CASP1 and the release of inflammatory cytokines IL1B and IL18. This process not only stimulates inflammatory responses but can also trigger pyroptosis, a form of programmed cell death. The activation of NLRP9 inflammasome is believed to be initiated by DHX9's interaction with viral dsRNA, showing a preference for short dsRNA segments.

Therapeutic significance:

Understanding the role of NACHT, LRR, and PYD domains-containing protein 9 could open doors to potential therapeutic strategies.